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

• ChemBase编号: 481095
• 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)NCCCC)C(=O)N(C)C
• Canonical SMILES: CCCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C21H36N4O/c1-4-5-13-22-17-11-12-19-18(14-17)20(21(26)24(2)3)23-25(19)15-16-9-7-6-8-10-16/h16-17,22H,4-15H2,1-3H3
• InChIKey: NDSZUILGJGNKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(butylamino)-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(butylamino)-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(butylamino)-1-(cyclohexylmethyl)-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: 1
• LogD (pH = 5.5): 0.46530336
• LogD (pH = 7.4): 1.2454876
• Log P: 3.678459
• 摩尔折射率: 118.6951 cm^3
• 极化性: 41.114788 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5