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

• ChemBase编号: 519642
• 分子式: C15H22N4OS2
• 平均质量: 338.49138
• 单一同位素质量: 338.12350334
• SMILES: n1(c(nnc1CCNC(=O)c1sc(cc1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C15H22N4OS2/c1-10(2)9-21-15-18-17-13(19(15)4)7-8-16-14(20)12-6-5-11(3)22-12/h5-6,10H,7-9H2,1-4H3,(H,16,20)
• InChIKey: KQFQDDLSFSCJKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.570666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2386463
• LogD (pH = 7.4): 3.2387028
• Log P: 3.2387035
• 摩尔折射率: 94.7116 cm^3
• 极化性: 35.029957 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: 1.92
• LOG S: -6.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6