2-(5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 348446
• 分子式: C15H16FN7OS
• 平均质量: 361.3972432
• 单一同位素质量: 361.11210739
• SMILES: n1(c(nc(n1)CC(=O)N)CSc1nc(n[nH]1)CC)c1c(F)cccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCc1nc(nn1c1ccccc1F)CC(=O)N
• InChI: InChI=1S/C15H16FN7OS/c1-2-12-19-15(21-20-12)25-8-14-18-13(7-11(17)24)22-23(14)10-6-4-3-5-9(10)16/h3-6H,2,7-8H2,1H3,(H2,17,24)(H,19,20,21)
• InChIKey: DRXSPKPRACLCHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2548275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7472186
• LogD (pH = 7.4): 2.6928918
• Log P: 2.747977
• 摩尔折射率: 95.0331 cm^3
• 极化性: 35.19169 Å^3
• 极化表面积: 115.37 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.18
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 7