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

• ChemBase编号: 828257
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c1(nc(n(n1)CCO)Cc1c(ccc(c1)F)C)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1Cc1cc(F)ccc1C)C(c1ccccc1)O
• InChI: InChI=1S/C19H20FN3O2/c1-13-7-8-16(20)11-15(13)12-17-21-19(22-23(17)9-10-24)18(25)14-5-3-2-4-6-14/h2-8,11,18,24-25H,9-10,12H2,1H3
• InChIKey: GFBMMKWVOWZREF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.39438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2521842
• LogD (pH = 7.4): 3.2522082
• Log P: 3.252213
• 摩尔折射率: 105.5325 cm^3
• 极化性: 35.313007 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.79
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 6