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4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide
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ChemBase ID:
360089
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Molecular Formular:
C17H15N7O
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Molecular Mass:
333.3473
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Monoisotopic Mass:
333.13380814
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SMILES and InChIs
SMILES:
n1c(nnn1C)c1ccc(C(=O)NCc2c3n(nc2)cccc3)cc1
Canonical SMILES:
Cn1nnc(n1)c1ccc(cc1)C(=O)NCc1cnn2c1cccc2
InChI:
InChI=1S/C17H15N7O/c1-23-21-16(20-22-23)12-5-7-13(8-6-12)17(25)18-10-14-11-19-24-9-3-2-4-15(14)24/h2-9,11H,10H2,1H3,(H,18,25)
InChIKey:
XXOLFPLITWXLOU-UHFFFAOYSA-N
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Cite this record
CBID:360089 http://www.chembase.cn/molecule-360089.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide
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IUPAC Traditional name
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4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide
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Synonyms
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4-(2-methyl-2H-tetrazol-5-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzamide
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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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14.090043
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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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2.57865
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LogD (pH = 7.4)
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2.5787063
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Log P
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2.5787072
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Molar Refractivity
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127.1438 cm3
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Polarizability
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35.30731 Å3
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Polar Surface Area
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90.0 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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2.02
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LOG S
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-3.36
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Polar Surface Area
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90.0 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