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N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
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ChemBase ID:
340537
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Molecular Formular:
C18H23N5O3
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Molecular Mass:
357.40692
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Monoisotopic Mass:
357.18008962
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNC(=O)c1ncoc1C)CCCN(C(=O)C1CCC1)C2
Canonical SMILES:
O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ncoc1C)C1CCC1
InChI:
InChI=1S/C18H23N5O3/c1-12-16(20-11-26-12)17(24)19-9-14-8-15-10-22(6-3-7-23(15)21-14)18(25)13-4-2-5-13/h8,11,13H,2-7,9-10H2,1H3,(H,19,24)
InChIKey:
PSZYMAGCONTWEM-UHFFFAOYSA-N
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Cite this record
CBID:340537 http://www.chembase.cn/molecule-340537.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
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IUPAC Traditional name
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N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
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Synonyms
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N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
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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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14.06854
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.009733522
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LogD (pH = 7.4)
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0.009761743
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Log P
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0.009762187
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Molar Refractivity
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106.102 cm3
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Polarizability
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35.56672 Å3
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Polar Surface Area
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93.26 Å2
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Rotatable Bonds
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4
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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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-0.33
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LOG S
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-2.83
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Polar Surface Area
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93.26 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent