(4-{[4-(2-chloro-6-fluoro-3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

• ChemBase编号: 602034
• 分子式: C17H15ClFN3O
• 平均质量: 331.7719032
• 单一同位素质量: 331.08876802
• SMILES: c1(nnn(c1)Cc1ccc(cc1)CO)c1c(c(ccc1F)C)Cl
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C17H15ClFN3O/c1-11-2-7-14(19)16(17(11)18)15-9-22(21-20-15)8-12-3-5-13(10-23)6-4-12/h2-7,9,23H,8,10H2,1H3
• InChIKey: JIVQYNJYJOIHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-(2-chloro-6-fluoro-3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[4-(2-chloro-6-fluoro-3-methylphenyl)-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• 别名: (4-{[4-(2-chloro-6-fluoro-3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.021571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2705965
• LogD (pH = 7.4): 4.270597
• Log P: 4.270597
• 摩尔折射率: 99.5735 cm^3
• 极化性: 34.33138 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.16
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4