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

• ChemBase编号: 794324
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N1CCOCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCOCC1)CC1CCCCC1)C
• InChI: InChI=1S/C21H34N4O2/c1-23(2)21(26)20-18-14-17(24-10-12-27-13-11-24)8-9-19(18)25(22-20)15-16-6-4-3-5-7-16/h16-17H,3-15H2,1-2H3
• InChIKey: OLCPJOSUWFMOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-(4-morpholinyl)-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: 0
• LogD (pH = 5.5): 1.4819443
• LogD (pH = 7.4): 2.46798
• Log P: 2.5191073
• 摩尔折射率: 119.1907 cm^3
• 极化性: 41.085285 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4