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

• ChemBase编号: 570383
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(C(=O)NC(Cn2ncnc2)C)sc(cc1)CC
• Canonical SMILES: CC(NC(=O)c1ccc(s1)CC)Cn1cncn1
• InChI: InChI=1S/C12H16N4OS/c1-3-10-4-5-11(18-10)12(17)15-9(2)6-16-8-13-7-14-16/h4-5,7-9H,3,6H2,1-2H3,(H,15,17)
• InChIKey: LXCKJVMZKLSTNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0102713
• LogD (pH = 7.4): 2.0105064
• Log P: 2.0105093
• 摩尔折射率: 83.0886 cm^3
• 极化性: 26.524776 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.39
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4