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

• ChemBase编号: 527816
• 分子式: C15H22N4OS2
• 平均质量: 338.49138
• 单一同位素质量: 338.12350334
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1sccc1C)C
• InChI: InChI=1S/C15H22N4OS2/c1-10(2)9-22-15-18-17-12(19(15)4)5-7-16-14(20)13-11(3)6-8-21-13/h6,8,10H,5,7,9H2,1-4H3,(H,16,20)
• InChIKey: IVKJDQBOPJLILP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.106207
• LogD (pH = 7.4): 3.1062632
• Log P: 3.1062639
• 摩尔折射率: 94.6965 cm^3
• 极化性: 35.02632 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6