1-(cyclohexylmethyl)-5-[(2-methoxyethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 424166
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N(CCOC)C)C(=O)N(C)C
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-23(2)21(26)20-18-14-17(24(3)12-13-27-4)10-11-19(18)25(22-20)15-16-8-6-5-7-9-16/h16-17H,5-15H2,1-4H3
• InChIKey: BRYJRSRYDJUMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[(2-methoxyethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(2-methoxyethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(2-methoxyethyl)(methyl)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: 0
• LogD (pH = 5.5): -0.24945863
• LogD (pH = 7.4): 1.4858356
• Log P: 2.6906323
• 摩尔折射率: 121.1597 cm^3
• 极化性: 41.810432 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.04
• LOG S: -3.24
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6