N-benzyl-5-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 461263
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CN(C)C)(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(CC(CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)(C)C)C
• InChI: InChI=1S/C24H37N5O/c1-24(2,17-27(3)4)16-25-19-12-13-21-20(14-19)22(26-29(21)6)23(30)28(5)15-18-10-8-7-9-11-18/h7-11,19,25H,12-17H2,1-6H3
• InChIKey: KKHOLQLHRJTGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6818225
• LogD (pH = 7.4): -0.26295194
• Log P: 3.0150292
• 摩尔折射率: 135.3329 cm^3
• 极化性: 47.445034 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.47
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7