4-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5-methylthiophene-3-carboxamide

• ChemBase编号: 816640
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(C(=O)NC(c2ncnn2CC)C)c(c(sc1)C)CC
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1csc(c1CC)C)C
• InChI: InChI=1S/C14H20N4OS/c1-5-11-10(4)20-7-12(11)14(19)17-9(3)13-15-8-16-18(13)6-2/h7-9H,5-6H2,1-4H3,(H,17,19)
• InChIKey: ZOSMXKAZOPZWAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.896368
• LogD (pH = 7.4): 2.8964067
• Log P: 2.8964071
• 摩尔折射率: 93.097 cm^3
• 极化性: 30.022993 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.27
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5