N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide

• ChemBase编号: 521508
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-25-16-10-8-15(9-11-16)23-17(21-22-19(23)26-2)12-13-20-18(24)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,24)
• InChIKey: COZJCNJOTRFREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide
• IUPAC传统名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.288334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2990222
• LogD (pH = 7.4): 3.2990506
• Log P: 3.299051
• 摩尔折射率: 116.0638 cm^3
• 极化性: 41.012905 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5