4-{[4-(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: 598035
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c12C(N(Cc3nc(oc3)C(C)C)CCc1[nH]cn2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C19H21FN4O/c1-12(2)19-23-15(10-25-19)9-24-7-6-16-17(22-11-21-16)18(24)13-4-3-5-14(20)8-13/h3-5,8,10-12,18H,6-7,9H2,1-2H3,(H,21,22)
• InChIKey: JADXPNGISYIGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(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-{[4-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-isopropyl-1,3-oxazole
• 别名: 4-(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: 12.938916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.045015
• LogD (pH = 7.4): 2.7591107
• Log P: 2.8023872
• 摩尔折射率: 93.347 cm^3
• 极化性: 35.49901 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: 1.32
• LOG S: -2.81
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4