N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 398161
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O2S/c1-30-20-13-11-19(12-14-20)28-21(26-27-23(28)31-2)17-25-22(29)24(15-7-4-8-16-24)18-9-5-3-6-10-18/h3,5-6,9-14H,4,7-8,15-17H2,1-2H3,(H,25,29)
• InChIKey: FYNZMBOXLCZUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.751841
• LogD (pH = 7.4): 4.7518554
• Log P: 4.7518563
• 摩尔折射率: 135.9604 cm^3
• 极化性: 48.7656 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: 3.33
• LOG S: -5.73
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5