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

• ChemBase编号: 627599
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CSc1[nH]nc(n1)CC)C1CC1
• InChI: InChI=1S/C18H24N4O2S/c1-3-16-19-18(21-20-16)25-12-17(23)22(14-9-10-14)11-13-7-5-6-8-15(13)24-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: CLFFIHHLLUULIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3177533
• LogD (pH = 7.4): 3.2624178
• Log P: 3.31852
• 摩尔折射率: 101.2864 cm^3
• 极化性: 38.416996 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.53
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9