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

• ChemBase编号: 342048
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)c1cccs1)C
• InChI: InChI=1S/C13H18N4OS2/c1-9(2)8-20-13-16-15-11(17(13)3)7-14-12(18)10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,18)
• InChIKey: ZXJWVEFJXPOMGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3557992
• LogD (pH = 7.4): 2.3558295
• Log P: 2.35583
• 摩尔折射率: 84.9559 cm^3
• 极化性: 31.439629 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: 1.29
• LOG S: -5.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5