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

• ChemBase编号: 742768
• 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(cs1)C)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1scc(n1)C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C20H31N5OS/c1-13(2)10-25-17-8-7-15(24(6)11-18-21-14(3)12-27-18)9-16(17)19(22-25)20(26)23(4)5/h12-13,15H,7-11H2,1-6H3
• InChIKey: SMQCIKANSVEPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-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): 0.37820378
• LogD (pH = 7.4): 2.0491526
• Log P: 2.4554303
• 摩尔折射率: 121.8549 cm^3
• 极化性: 41.776215 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: -3.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5