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

• ChemBase编号: 657247
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2CCCCC2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2S/c1-31-22-14-8-13-21(17-22)29-23(18-26-24(30)20-11-6-3-7-12-20)27-28-25(29)32-16-15-19-9-4-2-5-10-19/h2,4-5,8-10,13-14,17,20H,3,6-7,11-12,15-16,18H2,1H3,(H,26,30)
• InChIKey: MLVJWERLZWNRQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.31787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9713798
• LogD (pH = 7.4): 4.971394
• Log P: 4.9713945
• 摩尔折射率: 140.7812 cm^3
• 极化性: 50.538483 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.83
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8