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

• ChemBase编号: 594341
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)c1sccc1C)C
• InChI: InChI=1S/C14H20N4OS2/c1-9(2)8-21-14-17-16-11(18(14)4)7-15-13(19)12-10(3)5-6-20-12/h5-6,9H,7-8H2,1-4H3,(H,15,19)
• InChIKey: PACGPIJQPAWLTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6212635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8692207
• LogD (pH = 7.4): 2.8692508
• Log P: 2.8692513
• 摩尔折射率: 89.9971 cm^3
• 极化性: 33.191383 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: 1.39
• LOG S: -5.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5