3-fluoro-5-[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzonitrile

• ChemBase编号: 645350
• 分子式: C18H16FN5
• 平均质量: 321.3515432
• 单一同位素质量: 321.13897376
• SMILES: n1c(n(nc1C(C)C)c1cc(ncc1)C)c1cc(C#N)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)c1nc(nn1c1ccnc(c1)C)C(C)C
• InChI: InChI=1S/C18H16FN5/c1-11(2)17-22-18(14-7-13(10-20)8-15(19)9-14)24(23-17)16-4-5-21-12(3)6-16/h4-9,11H,1-3H3
• InChIKey: FTKPVIDFFCOBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[5-isopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]benzonitrile
• 别名: 3-fluoro-5-[3-isopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5554402
• LogD (pH = 7.4): 3.365533
• Log P: 4.0412507
• 摩尔折射率: 100.8938 cm^3
• 极化性: 34.58035 Å^3
• 极化表面积: 67.39 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: 0
• Log P: 3.5
• LOG S: -4.8
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 3