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

• ChemBase编号: 681041
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: n1(c(nnc1CCNC(=O)c1sccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1cccs1)C
• InChI: InChI=1S/C14H20N4OS2/c1-10(2)9-21-14-17-16-12(18(14)3)6-7-15-13(19)11-5-4-8-20-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,19)
• InChIKey: JATBELURKMEZLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5927854
• LogD (pH = 7.4): 2.5928419
• Log P: 2.5928426
• 摩尔折射率: 89.6553 cm^3
• 极化性: 33.273663 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: 1.42
• LOG S: -5.51
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6