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2-methoxy-N-({5-[(4-methoxy-2,3-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
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ChemBase ID:
470611
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Molecular Formular:
C21H30N4O3
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Molecular Mass:
386.4879
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Monoisotopic Mass:
386.23179084
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c(c(c(cc1)OC)C)C
Canonical SMILES:
COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1ccc(c(c1C)C)OC
InChI:
InChI=1S/C21H30N4O3/c1-15-16(2)20(28-4)7-6-17(15)12-24-8-5-9-25-19(13-24)10-18(23-25)11-22-21(26)14-27-3/h6-7,10H,5,8-9,11-14H2,1-4H3,(H,22,26)
InChIKey:
FFGPLHJUVNLKDJ-UHFFFAOYSA-N
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Cite this record
CBID:470611 http://www.chembase.cn/molecule-470611.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methoxy-N-({5-[(4-methoxy-2,3-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
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IUPAC Traditional name
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2-methoxy-N-({5-[(4-methoxy-2,3-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
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Synonyms
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2-methoxy-N-{[5-(4-methoxy-2,3-dimethylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.088713
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.34929955
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LogD (pH = 7.4)
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1.2682918
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Log P
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1.5965486
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Molar Refractivity
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121.2846 cm3
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Polarizability
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41.965885 Å3
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Polar Surface Area
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68.62 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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0.76
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LOG S
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-2.67
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Polar Surface Area
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68.62 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent