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

• ChemBase编号: 327389
• 分子式: C20H23N5OS2
• 平均质量: 413.55952
• 单一同位素质量: 413.13440238
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CSc1sc(nn1)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CSc1nnc(s1)C
• InChI: InChI=1S/C20H23N5OS2/c1-13-23-24-19(28-13)27-12-18(26)22-16-9-20(2,3)10-17-15(16)11-21-25(17)14-7-5-4-6-8-14/h4-8,11,16H,9-10,12H2,1-3H3,(H,22,26)
• InChIKey: BEKOHJYJOYTDKS-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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.459098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.917373
• LogD (pH = 7.4): 2.9174497
• Log P: 2.9174511
• 摩尔折射率: 115.2245 cm^3
• 极化性: 43.88785 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.74
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5