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

• ChemBase编号: 601681
• 分子式: C11H14N4OS
• 平均质量: 250.32006
• 单一同位素质量: 250.08883209
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1sc(cc1)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C11H14N4OS/c1-6-4-5-9(17-6)11(16)12-7(2)10-13-8(3)14-15-10/h4-5,7H,1-3H3,(H,12,16)(H,13,14,15)
• InChIKey: HURASXHMUKTHMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0270605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1636384
• LogD (pH = 7.4): 2.154206
• Log P: 2.1640522
• 摩尔折射率: 67.8987 cm^3
• 极化性: 24.618286 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.84
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3