N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 485793
• 分子式: C21H24N4OS2
• 平均质量: 412.57146
• 单一同位素质量: 412.13915341
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CSc1nc(cs1)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CSc1scc(n1)C
• InChI: InChI=1S/C21H24N4OS2/c1-14-12-27-20(23-14)28-13-19(26)24-17-9-21(2,3)10-18-16(17)11-22-25(18)15-7-5-4-6-8-15/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,24,26)
• InChIKey: QAXOXHKSJGFIJX-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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.716183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8093872
• LogD (pH = 7.4): 3.8095016
• Log P: 3.809503
• 摩尔折射率: 115.2525 cm^3
• 极化性: 44.735645 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5