2-{3-[(4-methoxyphenyl)methyl]-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 422031
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(n(nc1Cc1ccc(cc1)OC)CCO)c1ccc(n2cnnc2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)n1cnnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H20N6O2/c1-28-18-8-2-15(3-9-18)12-19-23-20(26(24-19)10-11-27)16-4-6-17(7-5-16)25-13-21-22-14-25/h2-9,13-14,27H,10-12H2,1H3
• InChIKey: LXFJTVFWQGBCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methoxyphenyl)methyl]-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(4-methoxyphenyl)methyl]-5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-(4-methoxybenzyl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.3847275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7442217
• LogD (pH = 7.4): 1.7444147
• Log P: 1.7444172
• 摩尔折射率: 139.5035 cm^3
• 极化性: 40.812828 Å^3
• 极化表面积: 90.88 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 7