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

• ChemBase编号: 741875
• 分子式: C18H16F2N4
• 平均质量: 326.3432464
• 单一同位素质量: 326.13430297
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1ncccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H16F2N4/c19-12-4-5-14(15(20)9-12)18-22-16-6-8-24(11-17(16)23-18)10-13-3-1-2-7-21-13/h1-5,7,9H,6,8,10-11H2,(H,22,23)
• InChIKey: NNCACTOXOFOCDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.096517
• LogD (pH = 7.4): 2.3981209
• Log P: 2.5072794
• 摩尔折射率: 97.7987 cm^3
• 极化性: 33.50312 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: 1.56
• LOG S: -0.6
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3