N-methyl-5-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 600852
• Molecular Formular: C16H18N8O
• Molecular Mass: 338.36712
• Monoisotopic Mass: 338.16035724
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1ccc(c2nn[nH]n2)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H18N8O/c1-17-16(25)14-12-9-24(7-6-13(12)18-19-14)8-10-2-4-11(5-3-10)15-20-22-23-21-15/h2-5H,6-9H2,1H3,(H,17,25)(H,18,19)(H,20,21,22,23)
• InChIKey: JRRWGPCUARKKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-[4-(2H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.492025
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6225306
• LogD (pH = 7.4): 0.5508735
• Log P: 0.52458185
• Molar Refractivity: 106.8473 cm^3
• Polarizability: 34.843452 Å^3
• Polar Surface Area: 115.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.86
• LOG S: -2.24
• Polar Surface Area: 115.48 Å^2
• Rotatable Bonds: 4