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

• ChemBase编号: 733804
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: c1(nc2c([nH]1)CCN(Cc1c(onc1C)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H18F2N4O/c1-10-14(11(2)25-23-10)8-24-6-5-16-17(9-24)22-18(21-16)13-4-3-12(19)7-15(13)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)
• InChIKey: NVOGDUKANTUAHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3091134
• LogD (pH = 7.4): 2.2877827
• Log P: 2.3389568
• 摩尔折射率: 101.661 cm^3
• 极化性: 33.96294 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.26
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3