N-benzyl-N,1-dimethyl-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 828738
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(c(c1)OC)OC)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N(Cc2ccccc2)C)cc(c1OC)OC
• InChI: InChI=1S/C27H34N4O4/c1-30(17-18-9-7-6-8-10-18)27(32)25-21-15-20(11-12-22(21)31(2)29-25)28-16-19-13-23(33-3)26(35-5)24(14-19)34-4/h6-10,13-14,20,28H,11-12,15-17H2,1-5H3
• InChIKey: HYWOLSWQUMEOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-[(3,4,5-trimethoxybenzyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13518366
• LogD (pH = 7.4): 1.5297861
• Log P: 3.216209
• 摩尔折射率: 147.6913 cm^3
• 极化性: 52.012814 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.21
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6