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

• ChemBase编号: 791264
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCc1ccncc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCc1ccncc1)CC2)CC1CCCCC1)C
• InChI: InChI=1S/C24H35N5O/c1-28(2)24(30)23-21-16-20(26-15-12-18-10-13-25-14-11-18)8-9-22(21)29(27-23)17-19-6-4-3-5-7-19/h10-11,13-14,19-20,26H,3-9,12,15-17H2,1-2H3
• InChIKey: WQZOIIWPFRQQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[2-(pyridin-4-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[2-(pyridin-4-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[2-(4-pyridinyl)ethyl]amino}-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): -0.26849908
• LogD (pH = 7.4): 0.8651925
• Log P: 3.1500218
• 摩尔折射率: 132.0322 cm^3
• 极化性: 46.04917 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7