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

• ChemBase编号: 773409
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)Nc1ccc(n3nnnc3C)cc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)Nc1ccc(cc1)n1nnnc1C)CC
• InChI: InChI=1S/C18H22N8O2/c1-3-25-17-8-9-24(10-15(17)16(11-27)21-25)18(28)19-13-4-6-14(7-5-13)26-12(2)20-22-23-26/h4-7,27H,3,8-11H2,1-2H3,(H,19,28)
• InChIKey: FYYXJRWXMQUHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(hydroxymethyl)-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 1-ethyl-3-(hydroxymethyl)-N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 1-ethyl-3-(hydroxymethyl)-N-[4-(5-methyl-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: 13.819265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.03969158
• LogD (pH = 7.4): 0.039702956
• Log P: 0.039703265
• 摩尔折射率: 118.6225 cm^3
• 极化性: 38.893116 Å^3
• 极化表面积: 113.99 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: -0.56
• LOG S: -2.82
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 4