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

• ChemBase编号: 825632
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c([nH]cc2)cc1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)cc[nH]2)CC
• InChI: InChI=1S/C26H27N5O3/c1-3-31-23-11-13-30(26(33)19-6-9-22-18(14-19)10-12-27-22)16-21(23)24(29-31)25(32)28-15-17-4-7-20(34-2)8-5-17/h4-10,12,14,27H,3,11,13,15-16H2,1-2H3,(H,28,32)
• InChIKey: SGJFNZXPOORFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6372974
• LogD (pH = 7.4): 2.6372979
• Log P: 2.637298
• 摩尔折射率: 142.2573 cm^3
• 极化性: 49.949127 Å^3
• 极化表面积: 92.25 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: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -6.59
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 4