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

• ChemBase编号: 415488
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1csc(n1)C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C20H31N5OS/c1-13(2)10-25-18-8-7-16(24(6)11-15-12-27-14(3)21-15)9-17(18)19(22-25)20(26)23(4)5/h12-13,16H,7-11H2,1-6H3
• InChIKey: KASNMLAKYBUXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]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: 0
• LogD (pH = 5.5): 0.58378136
• LogD (pH = 7.4): 2.1663122
• Log P: 2.4554303
• 摩尔折射率: 121.8549 cm^3
• 极化性: 41.77601 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 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: -3.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5