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

• ChemBase编号: 338833
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCc1ccc(cc1)OC)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C26H38N4O2/c1-29(2)26(31)25-23-17-21(27-16-15-19-9-12-22(32-3)13-10-19)11-14-24(23)30(28-25)18-20-7-5-4-6-8-20/h9-10,12-13,20-21,27H,4-8,11,14-18H2,1-3H3
• InChIKey: ARPXDQZVBUQBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-{[2-(4-methoxyphenyl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-{[2-(4-methoxyphenyl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-{[2-(4-methoxyphenyl)ethyl]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): 1.0008026
• LogD (pH = 7.4): 1.8259405
• Log P: 4.210023
• 摩尔折射率: 140.6523 cm^3
• 极化性: 49.466537 Å^3
• 极化表面积: 59.39 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: 3.16
• LOG S: -5.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7