N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 339633
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)NC(c1nc(cs1)C)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NC(c1scc(n1)C)C)c1ccccc1
• InChI: InChI=1S/C19H23N5O2S/c1-4-8-16-22-24(15-9-6-5-7-10-15)19(26)23(16)11-17(25)21-14(3)18-20-13(2)12-27-18/h5-7,9-10,12,14H,4,8,11H2,1-3H3,(H,21,25)
• InChIKey: HPOFRLGERBXRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.651789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7417123
• LogD (pH = 7.4): 2.7418365
• Log P: 2.7418401
• 摩尔折射率: 103.0014 cm^3
• 极化性: 39.596367 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.14
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7