N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 473857
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1nc(sc1)C)(C)C
• Canonical SMILES: Cc1scc(n1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-13-22-17(12-26-13)19(25)23-16-9-20(2,3)10-18-15(16)11-21-24(18)14-7-5-4-6-8-14/h4-8,11-12,16H,9-10H2,1-3H3,(H,23,25)
• InChIKey: DWSCENWIEKQQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6420555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3654356
• LogD (pH = 7.4): 3.3655133
• Log P: 3.3655145
• 摩尔折射率: 103.5215 cm^3
• 极化性: 39.616035 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -6.51
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3