2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 577755
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CN1C(=O)SCC1=O)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C21H24N4O4S/c1-21(2)8-16(23-18(26)11-24-19(27)12-30-20(24)28)15-10-22-25(17(15)9-21)13-4-6-14(29-3)7-5-13/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,23,26)
• InChIKey: ZMEFBADLAVEONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.330025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8331258
• LogD (pH = 7.4): 1.8332003
• Log P: 1.8332018
• 摩尔折射率: 113.9143 cm^3
• 极化性: 44.26677 Å^3

Provided by Chembridge

• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.28