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

• ChemBase编号: 558277
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1nc(on1)CC(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CC(Cc1onc(n1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)C
• InChI: InChI=1S/C19H21F2N5O/c1-11(2)7-18-24-17(25-27-18)10-26-6-5-15-16(9-26)23-19(22-15)13-4-3-12(20)8-14(13)21/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: IOTJIVBBQVWIRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.228599
• LogD (pH = 7.4): 3.5553102
• Log P: 3.561723
• 摩尔折射率: 108.8218 cm^3
• 极化性: 36.8644 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.36
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5