2-(5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 848913
• 分子式: C12H17N5OS2
• 平均质量: 311.42628
• 单一同位素质量: 311.08745219
• SMILES: c1(n(nc(n1)CC(=O)N)C(C)C)CSc1nc(cs1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CSc1scc(n1)C)C(C)C
• InChI: InChI=1S/C12H17N5OS2/c1-7(2)17-11(15-10(16-17)4-9(13)18)6-20-12-14-8(3)5-19-12/h5,7H,4,6H2,1-3H3,(H2,13,18)
• InChIKey: CXSBKECEOJHBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(1-isopropyl-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-3-yl)acetamide
• 别名: 2-(1-isopropyl-5-{[(4-methyl-1,3-thiazol-2-yl)thio]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.10113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6642704
• LogD (pH = 7.4): 1.6643256
• Log P: 1.6643263
• 摩尔折射率: 92.2129 cm^3
• 极化性: 30.707075 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.65
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6