5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 505087
• 分子式: C18H13FN6
• 平均质量: 332.3344232
• 单一同位素质量: 332.11857267
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C18H13FN6/c1-12-23-18(25(24-12)16-6-4-15(19)5-7-16)14-10-21-17(22-11-14)13-3-2-8-20-9-13/h2-11H,1H3
• InChIKey: PHKALUCFQJVVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2226257
• LogD (pH = 7.4): 3.2309797
• Log P: 3.2310874
• 摩尔折射率: 113.4547 cm^3
• 极化性: 35.802837 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.76
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3