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

• ChemBase编号: 427205
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(n1C)cccc2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(n1C)cccc2)CC
• InChI: InChI=1S/C26H30N6O2/c1-4-32-22-13-14-31(17-24-28-21-7-5-6-8-23(21)30(24)2)16-20(22)25(29-32)26(33)27-15-18-9-11-19(34-3)12-10-18/h5-12H,4,13-17H2,1-3H3,(H,27,33)
• InChIKey: WTROQIGVGJXBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-N-(4-methoxybenzyl)-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.106939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1942909
• LogD (pH = 7.4): 2.7503033
• Log P: 2.765041
• 摩尔折射率: 143.9759 cm^3
• 极化性: 51.283585 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.61
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5