4-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 351080
• 分子式: C19H15F2N5O
• 平均质量: 367.3521064
• 单一同位素质量: 367.12446657
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c2c(non2)ccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C19H15F2N5O/c20-12-4-5-13(14(21)8-12)19-22-15-6-7-26(10-17(15)23-19)9-11-2-1-3-16-18(11)25-27-24-16/h1-5,8H,6-7,9-10H2,(H,22,23)
• InChIKey: YPFUZWBJDWTELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• Acid pKa: 11.794283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2947166
• LogD (pH = 7.4): 2.7980714
• Log P: 2.9935026
• 摩尔折射率: 106.5546 cm^3
• 极化性: 37.056973 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.52
• LOG S: -3.02
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3