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

• ChemBase编号: 854262
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1nc(oc1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C19H21FN4O/c1-12(2)19-21-15(11-25-19)9-24-7-6-16-17(10-24)23-18(22-16)13-4-3-5-14(20)8-13/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: FQSWJLIZAWIUDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3238935
• LogD (pH = 7.4): 2.8754687
• Log P: 2.890728
• 摩尔折射率: 104.0907 cm^3
• 极化性: 36.161575 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.58
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4