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

• ChemBase编号: 671967
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: n1(c2c(c3cc(c(cc3)F)CO)cc(cn2)C)cnnc1
• Canonical SMILES: OCc1cc(ccc1F)c1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C15H13FN4O/c1-10-4-13(11-2-3-14(16)12(5-11)7-21)15(17-6-10)20-8-18-19-9-20/h2-6,8-9,21H,7H2,1H3
• InChIKey: IVZYSCVFQMUUAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6732825
• LogD (pH = 7.4): 1.6885443
• Log P: 1.6887426
• 摩尔折射率: 89.5889 cm^3
• 极化性: 29.7814 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.13
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3