5-(2-chloro-4-fluorophenyl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 449661
• 分子式: C14H10ClFN4
• 平均质量: 288.7074032
• 单一同位素质量: 288.05780224
• SMILES: n1(c2ncc(c3c(cc(cc3)F)Cl)cc2C)cnnc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1cnc(c(c1)C)n1cnnc1
• InChI: InChI=1S/C14H10ClFN4/c1-9-4-10(12-3-2-11(16)5-13(12)15)6-17-14(9)20-7-18-19-8-20/h2-8H,1H3
• InChIKey: SVMFNBDTXGBGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenyl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(2-chloro-4-fluorophenyl)-3-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-(2-chloro-4-fluorophenyl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0509014
• LogD (pH = 7.4): 3.0600195
• Log P: 3.060137
• 摩尔折射率: 87.5778 cm^3
• 极化性: 29.211084 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.2
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2