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

• ChemBase编号: 761788
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nnc([nH]1)C)C(NC(=O)Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc([nH]1)C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5OS/c1-10(15-18-11(2)20-21-15)17-14(22)8-13-9-23-16(19-13)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,17,22)(H,18,20,21)
• InChIKey: GTVBHJGIXAKBDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.254665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5068686
• LogD (pH = 7.4): 1.507144
• Log P: 1.5076878
• 摩尔折射率: 100.0677 cm^3
• 极化性: 34.252 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 0.78
• LOG S: -4.65
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5