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

• ChemBase编号: 549833
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)c1sccc1C
• InChI: InChI=1S/C17H18N4OS2/c1-12-8-9-24-15(12)16(22)18-10-14-19-20-17(23-2)21(14)11-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,18,22)
• InChIKey: CIWFHUZFWNZYIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4531713
• LogD (pH = 7.4): 3.4531987
• Log P: 3.4531991
• 摩尔折射率: 100.8163 cm^3
• 极化性: 37.23709 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5