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

• ChemBase编号: 422418
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc3c1CCCC3)C)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1n(C)nc2c1CCCC2)CC
• InChI: InChI=1S/C26H32N6O3/c1-4-32-22-13-14-31(26(34)24-19-7-5-6-8-21(19)28-30(24)2)16-20(22)23(29-32)25(33)27-15-17-9-11-18(35-3)12-10-17/h9-12H,4-8,13-16H2,1-3H3,(H,27,33)
• InChIKey: IOGLJTVSIFBCSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2124925
• LogD (pH = 7.4): 2.2125664
• Log P: 2.2125673
• 摩尔折射率: 157.0101 cm^3
• 极化性: 49.838707 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.41
• LOG S: -7.03
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4