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

• ChemBase编号: 580803
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c12C(N(Cc3cnc(cc3)OCC)CCc1[nH]cn2)c1cc(F)ccc1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCc2c(C1c1cccc(c1)F)nc[nH]2
• InChI: InChI=1S/C20H21FN4O/c1-2-26-18-7-6-14(11-22-18)12-25-9-8-17-19(24-13-23-17)20(25)15-4-3-5-16(21)10-15/h3-7,10-11,13,20H,2,8-9,12H2,1H3,(H,23,24)
• InChIKey: WKFRFUVWJYLREZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0484514
• LogD (pH = 7.4): 2.9286613
• Log P: 2.988359
• 摩尔折射率: 98.8861 cm^3
• 极化性: 37.523552 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
• Acid pKa: 12.938935
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.13
• LOG S: -3.59
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4