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

• ChemBase编号: 862285
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(n(nc1Cc1c(OC)cccc1)CCO)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: OCCn1nc(nc1Cc1ccc2c(c1)nc([nH]2)C)Cc1ccccc1OC
• InChI: InChI=1S/C21H23N5O2/c1-14-22-17-8-7-15(11-18(17)23-14)12-21-24-20(25-26(21)9-10-27)13-16-5-3-4-6-19(16)28-2/h3-8,11,27H,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: SKHKKIORFCWFIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.683507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8751528
• LogD (pH = 7.4): 2.6201901
• Log P: 2.6518524
• 摩尔折射率: 118.7511 cm^3
• 极化性: 41.77696 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7