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

• ChemBase编号: 472253
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C16H28N4OS/c1-12(2)11-22-16-19-18-14(20(16)3)9-10-17-15(21)13-7-5-4-6-8-13/h12-13H,4-11H2,1-3H3,(H,17,21)
• InChIKey: KSAVIWQGAXWOSR-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)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.642208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9392316
• LogD (pH = 7.4): 2.9392884
• Log P: 2.939289
• 摩尔折射率: 93.2971 cm^3
• 极化性: 35.518353 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: 1.45
• LOG S: -5.18
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6