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

• ChemBase编号: 402250
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 451.2405817
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1scc(n1)c1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C25H33N5OS/c1-17(2)15-30-22-11-10-19(14-20(22)24(28-30)25(31)29(3)4)26-13-12-23-27-21(16-32-23)18-8-6-5-7-9-18/h5-9,16-17,19,26H,10-15H2,1-4H3
• InChIKey: PZNSGZZCBGPVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(2-methylpropyl)-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(2-methylpropyl)-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]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: 1
• LogD (pH = 5.5): 1.0515447
• LogD (pH = 7.4): 2.2113903
• Log P: 4.2111006
• 摩尔折射率: 141.4323 cm^3
• 极化性: 50.8718 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7