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

• ChemBase编号: 834116
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N1CCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCCC1)CC1CCCCC1)C
• InChI: InChI=1S/C21H34N4O/c1-23(2)21(26)20-18-14-17(24-12-6-7-13-24)10-11-19(18)25(22-20)15-16-8-4-3-5-9-16/h16-17H,3-15H2,1-2H3
• InChIKey: UQFRQMBLJJNTKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.21
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.062349617
• LogD (pH = 7.4): 1.7411005
• Log P: 3.1434052
• 摩尔折射率: 117.6572 cm^3
• 极化性: 40.386 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4