2-{1-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-methoxyethyl}pyridine

• ChemBase编号: 854088
• 分子式: C16H14ClFN4O
• 平均质量: 332.7599632
• 单一同位素质量: 332.08401699
• SMILES: n1(nnc(c1)c1cc(c(cc1)F)Cl)C(c1ncccc1)COC
• Canonical SMILES: COCC(n1nnc(c1)c1ccc(c(c1)Cl)F)c1ccccn1
• InChI: InChI=1S/C16H14ClFN4O/c1-23-10-16(14-4-2-3-7-19-14)22-9-15(20-21-22)11-5-6-13(18)12(17)8-11/h2-9,16H,10H2,1H3
• InChIKey: GAZRSRNUKNSWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-methoxyethyl}pyridine
• IUPAC传统名: 2-{1-[4-(3-chloro-4-fluorophenyl)-1,2,3-triazol-1-yl]-2-methoxyethyl}pyridine
• 别名: 2-{1-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-methoxyethyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5359292
• LogD (pH = 7.4): 3.5530822
• Log P: 3.5533056
• 摩尔折射率: 95.8261 cm^3
• 极化性: 33.60795 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.37
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5