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

• ChemBase编号: 618238
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc(n3nnnc3)cc(c1)OC)C2)C(C)C
• Canonical SMILES: COc1cc(NC(=O)N2CCc3c(C2)c(n[nH]3)C(C)C)cc(c1)n1cnnn1
• InChI: InChI=1S/C18H22N8O2/c1-11(2)17-15-9-25(5-4-16(15)21-22-17)18(27)20-12-6-13(8-14(7-12)28-3)26-10-19-23-24-26/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,27)(H,21,22)
• InChIKey: LNPXEXIDWJYVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 3-isopropyl-N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.338767
• LogD (pH = 7.4): 1.3392456
• Log P: 1.3392534
• 摩尔折射率: 108.1796 cm^3
• 极化性: 39.03196 Å^3
• 极化表面积: 113.85 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: 2
• Log P: 1.52
• LOG S: -3.29
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 4