5-methyl-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 378099
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H18N4OS2/c1-11-6-4-5-7-13(11)21-15(19-20-17(21)23-3)10-18-16(22)14-9-8-12(2)24-14/h4-9H,10H2,1-3H3,(H,18,22)
• InChIKey: BGJVPKBQTZVXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
• 别名: 5-methyl-N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.379883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.03253
• LogD (pH = 7.4): 4.032545
• Log P: 4.032545
• 摩尔折射率: 111.3569 cm^3
• 极化性: 37.908344 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.11
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4