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

• ChemBase编号: 356643
• 分子式: C22H20FN5O
• 平均质量: 389.4255032
• 单一同位素质量: 389.16518851
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN1CCc2c(C1c1cccnc1)[nH]cn2)C
• InChI: InChI=1S/C22H20FN5O/c1-14-19(27-22(29-14)15-4-6-17(23)7-5-15)12-28-10-8-18-20(26-13-25-18)21(28)16-3-2-9-24-11-16/h2-7,9,11,13,21H,8,10,12H2,1H3,(H,25,26)
• InChIKey: LJTYSUZJQNZFMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.550628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6207637
• LogD (pH = 7.4): 2.4309802
• Log P: 2.4673233
• 摩尔折射率: 117.5582 cm^3
• 极化性: 41.18117 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.33
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4