1-(cyclohexylmethyl)-N,N-dimethyl-5-{[3-(propan-2-yloxy)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 794194
• 分子式: C23H40N4O2
• 平均质量: 404.5893
• 单一同位素质量: 404.31512654
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCCOC(C)C)C(=O)N(C)C
• Canonical SMILES: CC(OCCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C23H40N4O2/c1-17(2)29-14-8-13-24-19-11-12-21-20(15-19)22(23(28)26(3)4)25-27(21)16-18-9-6-5-7-10-18/h17-19,24H,5-16H2,1-4H3
• InChIKey: LPJWYZFWTXNOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[3-(propan-2-yloxy)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(3-isopropoxypropyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(3-isopropoxypropyl)amino]-N,N-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): -0.056096926
• LogD (pH = 7.4): 0.88250715
• Log P: 3.140927
• 摩尔折射率: 129.8978 cm^3
• 极化性: 45.491177 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8