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

• ChemBase编号: 701989
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1nc(cs1)CC)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cn1nc(n(c1=O)CC)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-3-14-12-26-16(20-14)10-19-15(24)11-23-18(25)22(4-2)17(21-23)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,24)
• InChIKey: WTWVCLBAJUOGRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.926147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2814062
• LogD (pH = 7.4): 2.2815285
• Log P: 2.2815313
• 摩尔折射率: 99.548 cm^3
• 极化性: 37.76879 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: 1.46
• LOG S: -3.15
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7