3-{5-[3-(difluoromethoxy)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 731369
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1cc(OC(F)F)ccc1)C2
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)F
• InChI: InChI=1S/C19H16F2N4O2/c20-19(21)27-14-5-1-3-12(9-14)18(26)25-8-6-15-16(11-25)24-17(23-15)13-4-2-7-22-10-13/h1-5,7,9-10,19H,6,8,11H2,(H,23,24)
• InChIKey: YLVPGHOGPWFKEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.44976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0971339
• LogD (pH = 7.4): 2.263461
• Log P: 2.266086
• 摩尔折射率: 104.6893 cm^3
• 极化性: 35.717075 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4