2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 643241
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C19H21N5OS/c1-3-16-21-19(24-23-16)26-12-17(25)22-18(14-8-10-20-11-9-14)15-7-5-4-6-13(15)2/h4-11,18H,3,12H2,1-2H3,(H,22,25)(H,21,23,24)
• InChIKey: LRUCKFIYNFYWSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4381278
• LogD (pH = 7.4): 3.4883676
• Log P: 3.5460405
• 摩尔折射率: 105.1338 cm^3
• 极化性: 39.707634 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.41
• LOG S: -2.64
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7