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

• ChemBase编号: 375503
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1nc(sc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCc1csc(n1)C
• InChI: InChI=1S/C17H19N5O2S/c1-12-20-22(10-16(23)18-8-15-11-25-13(2)19-15)17(24)21(12)9-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,18,23)
• InChIKey: KMIJZMCVOANFHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.280651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0934917
• LogD (pH = 7.4): 1.0944731
• Log P: 1.0944861
• 摩尔折射率: 94.1146 cm^3
• 极化性: 35.948093 Å^3
• 极化表面积: 77.9 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: -0.6
• LOG S: -2.6
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6