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

• ChemBase编号: 521501
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCN(CC)CC)C)C(=O)N(C)C
• Canonical SMILES: CCN(CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)C)CC
• InChI: InChI=1S/C21H39N5O/c1-8-25(9-2)13-12-24(7)17-10-11-19-18(14-17)20(21(27)23(5)6)22-26(19)15-16(3)4/h16-17H,8-15H2,1-7H3
• InChIKey: UMHITKQNEWTHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(diethylamino)ethyl](methyl)amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(diethylamino)ethyl](methyl)amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[[2-(diethylamino)ethyl](methyl)amino]-1-isobutyl-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): -1.0469366
• LogD (pH = 7.4): 0.29672056
• Log P: 2.599888
• 摩尔折射率: 125.6317 cm^3
• 极化性: 43.371136 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.98
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5