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

• ChemBase编号: 382811
• 分子式: C16H15F2N5O
• 平均质量: 331.3200064
• 单一同位素质量: 331.12446657
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1nc(no1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1onc(n1)C
• InChI: InChI=1S/C16H15F2N5O/c1-9-19-15(24-22-9)8-23-5-4-13-14(7-23)21-16(20-13)11-3-2-10(17)6-12(11)18/h2-3,6H,4-5,7-8H2,1H3,(H,20,21)
• InChIKey: MPVRPQCDUAQTMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7914528
• LogD (pH = 7.4): 2.1764393
• Log P: 2.1845832
• 摩尔折射率: 95.0453 cm^3
• 极化性: 31.383148 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.85
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3