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

• ChemBase编号: 718908
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C2CCCCC2)nnc1SCc1ccccc1
• InChI: InChI=1S/C24H28N4O2S/c1-30-21-14-12-20(13-15-21)28-22(16-25-23(29)19-10-6-3-7-11-19)26-27-24(28)31-17-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,19H,3,6-7,10-11,16-17H2,1H3,(H,25,29)
• InChIKey: DTLMFCGQMUQXKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.682719
• LogD (pH = 7.4): 4.6827326
• Log P: 4.6827335
• 摩尔折射率: 136.0262 cm^3
• 极化性: 48.767635 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.45
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7