1-(cyclohexylmethyl)-5-(diethylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 576334
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N(CC)CC)C(=O)N(C)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)CC
• InChI: InChI=1S/C21H36N4O/c1-5-24(6-2)17-12-13-19-18(14-17)20(21(26)23(3)4)22-25(19)15-16-10-8-7-9-11-16/h16-17H,5-15H2,1-4H3
• InChIKey: AXHOODHTIPWTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(diethylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(diethylamino)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-(diethylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.085636236
• LogD (pH = 7.4): 1.4254868
• Log P: 3.4512236
• 摩尔折射率: 119.6134 cm^3
• 极化性: 41.11478 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3