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

• ChemBase编号: 489435
• 分子式: C18H16F2N4
• 平均质量: 326.3432464
• 单一同位素质量: 326.13430297
• SMILES: n1c([nH]c2c1CN(Cc1c(F)cccc1F)CC2)c1cnccc1
• Canonical SMILES: Fc1cccc(c1CN1CCc2c(C1)nc([nH]2)c1cccnc1)F
• InChI: InChI=1S/C18H16F2N4/c19-14-4-1-5-15(20)13(14)10-24-8-6-16-17(11-24)23-18(22-16)12-3-2-7-21-9-12/h1-5,7,9H,6,8,10-11H2,(H,22,23)
• InChIKey: OKTXBHUNRUOQSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8776365
• LogD (pH = 7.4): 2.287753
• Log P: 2.4258075
• 摩尔折射率: 98.3209 cm^3
• 极化性: 33.501316 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.48
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3