4-{1-cyclohexyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}butanoic acid

• ChemBase编号: 477325
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nc(nc1CCCC(=O)O)Cc1c(OC)cccc1)C1CCCCC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)CCCC(=O)O)C1CCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-26-17-11-6-5-8-15(17)14-18-21-19(12-7-13-20(24)25)23(22-18)16-9-3-2-4-10-16/h5-6,8,11,16H,2-4,7,9-10,12-14H2,1H3,(H,24,25)
• InChIKey: MCVGWVICFAXARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}butanoic acid
• IUPAC传统名: 4-{2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}butanoic acid
• 别名: 4-[1-cyclohexyl-3-(2-methoxybenzyl)-1H-1,2,4-triazol-5-yl]butanoic acid

理论计算性质

JChem

• Acid pKa: 3.9488902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.355076
• LogD (pH = 7.4): 0.7011458
• Log P: 3.917687
• 摩尔折射率: 110.8942 cm^3
• 极化性: 38.252903 Å^3
• 极化表面积: 77.24 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: 3.42
• LOG S: -4.33
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 8