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编号: 600852
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: N-methyl-5-[4-(2H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.492025
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6225306
• LogD (pH = 7.4): 0.5508735
• Log P: 0.52458185
• 摩尔折射率: 106.8473 cm^3
• 极化性: 34.843452 Å^3
• 极化表面积: 115.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.86
• LOG S: -2.24
• 极化表面积: 115.48 Å^2
• 可自由旋转的化学键: 4