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

• ChemBase编号: 592982
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: n1c([nH]c2c1CN(Cc1c(OC(F)F)cccc1)CC2)c1cnccc1
• Canonical SMILES: FC(Oc1ccccc1CN1CCc2c(C1)nc([nH]2)c1cccnc1)F
• InChI: InChI=1S/C19H18F2N4O/c20-19(21)26-17-6-2-1-4-14(17)11-25-9-7-15-16(12-25)24-18(23-15)13-5-3-8-22-10-13/h1-6,8,10,19H,7,9,11-12H2,(H,23,24)
• InChIKey: NFKHPMSGLARYKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1722715
• LogD (pH = 7.4): 2.8855114
• Log P: 2.9094906
• 摩尔折射率: 104.3602 cm^3
• 极化性: 36.10494 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.65
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5