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

• ChemBase编号: 690265
• 分子式: C16H16ClN5O2S
• 平均质量: 377.84854
• 单一同位素质量: 377.07132346
• SMILES: n1(c(=O)n(c(n1)C)CC(=O)NCc1nc(sc1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1Cl)NCc1csc(n1)C
• InChI: InChI=1S/C16H16ClN5O2S/c1-10-20-22(14-6-4-3-5-13(14)17)16(24)21(10)8-15(23)18-7-12-9-25-11(2)19-12/h3-6,9H,7-8H2,1-2H3,(H,18,23)
• InChIKey: XFTIDMAXHFAYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.512643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6310217
• LogD (pH = 7.4): 1.6320006
• Log P: 1.6320161
• 摩尔折射率: 94.0844 cm^3
• 极化性: 36.0435 Å^3
• 极化表面积: 77.9 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: 1.63
• LOG S: -3.35
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5