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

• ChemBase编号: 324846
• 分子式: C31H34N4O3S
• 平均质量: 542.69166
• 单一同位素质量: 542.23516197
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2(CCCC2)c2ccc(cc2)OC)nnc1SCCc1ccccc1
• InChI: InChI=1S/C31H34N4O3S/c1-37-26-15-13-24(14-16-26)31(18-6-7-19-31)29(36)32-22-28-33-34-30(39-20-17-23-9-4-3-5-10-23)35(28)25-11-8-12-27(21-25)38-2/h3-5,8-16,21H,6-7,17-20,22H2,1-2H3,(H,32,36)
• InChIKey: UOQVQJIOLBGJFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.058958
• LogD (pH = 7.4): 6.058972
• Log P: 6.058973
• 摩尔折射率: 167.2394 cm^3
• 极化性: 60.808937 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.79
• LOG S: -7.93
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9