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N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
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ChemBase ID:
510244
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Molecular Formular:
C20H22N4O2
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Molecular Mass:
350.41428
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Monoisotopic Mass:
350.17427596
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SMILES and InChIs
SMILES:
c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
Canonical SMILES:
COc1cc2CCCc2cc1CNC(=O)c1[nH]nc(c1)c1cccn1C
InChI:
InChI=1S/C20H22N4O2/c1-24-8-4-7-18(24)16-11-17(23-22-16)20(25)21-12-15-9-13-5-3-6-14(13)10-19(15)26-2/h4,7-11H,3,5-6,12H2,1-2H3,(H,21,25)(H,22,23)
InChIKey:
KMXKFHOBNRETIG-UHFFFAOYSA-N
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Cite this record
CBID:510244 http://www.chembase.cn/molecule-510244.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
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Synonyms
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N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-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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9.372472
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.102804
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LogD (pH = 7.4)
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3.098382
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Log P
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3.1028717
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Molar Refractivity
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101.8522 cm3
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Polarizability
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38.9774 Å3
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Polar Surface Area
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71.94 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.6
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LOG S
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-3.98
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Polar Surface Area
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71.94 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent