4,5-dimethyl-2-(1H-pyrrol-1-yl)-N-(4H-1,2,4-triazol-4-yl)thiophene-3-carboxamide

• ChemBase编号: 483056
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(c(C(=O)Nn2cnnc2)c(c(s1)C)C)n1cccc1
• Canonical SMILES: O=C(c1c(sc(c1C)C)n1cccc1)Nn1cnnc1
• InChI: InChI=1S/C13H13N5OS/c1-9-10(2)20-13(17-5-3-4-6-17)11(9)12(19)16-18-7-14-15-8-18/h3-8H,1-2H3,(H,16,19)
• InChIKey: UAJAGXKKFHGHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-(1H-pyrrol-1-yl)-N-(4H-1,2,4-triazol-4-yl)thiophene-3-carboxamide
• IUPAC传统名: 4,5-dimethyl-2-(pyrrol-1-yl)-N-(1,2,4-triazol-4-yl)thiophene-3-carboxamide
• 别名: 4,5-dimethyl-2-(1H-pyrrol-1-yl)-N-4H-1,2,4-triazol-4-ylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.524549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.557126
• LogD (pH = 7.4): 1.5571638
• Log P: 1.5571647
• 摩尔折射率: 90.2917 cm^3
• 极化性: 28.428892 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.79
• LOG S: -2.83
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3