{2-fluoro-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]phenyl}methanol

• ChemBase编号: 609425
• 分子式: C15H12FN3O
• 平均质量: 269.2736832
• 单一同位素质量: 269.09644024
• SMILES: n1(c2cc(c3cc(c(cc3)F)CO)ccc2)cnnc1
• Canonical SMILES: OCc1cc(ccc1F)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H12FN3O/c16-15-5-4-12(6-13(15)8-20)11-2-1-3-14(7-11)19-9-17-18-10-19/h1-7,9-10,20H,8H2
• InChIKey: JXWDTKJCBHTFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-fluoro-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]phenyl}methanol
• IUPAC传统名: {2-fluoro-5-[3-(1,2,4-triazol-4-yl)phenyl]phenyl}methanol
• 别名: [4-fluoro-3'-(4H-1,2,4-triazol-4-yl)biphenyl-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.490307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7984004
• LogD (pH = 7.4): 1.7985344
• Log P: 1.7985362
• 摩尔折射率: 86.3911 cm^3
• 极化性: 29.578009 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.73
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3