N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 435446
• 分子式: C16H14F2N6O2
• 平均质量: 360.3181664
• 单一同位素质量: 360.11463016
• SMILES: c1(nc(no1)CNC(=O)C1c2nc[nH]c2CCN1)c1c(F)cccc1F
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C16H14F2N6O2/c17-8-2-1-3-9(18)12(8)16-23-11(24-26-16)6-20-15(25)14-13-10(4-5-19-14)21-7-22-13/h1-3,7,14,19H,4-6H2,(H,20,25)(H,21,22)
• InChIKey: HWSWCMNOWPTOAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113163
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3963864
• LogD (pH = 7.4): 0.8079876
• Log P: 0.90932894
• 摩尔折射率: 98.0089 cm^3
• 极化性: 32.791782 Å^3
• 极化表面积: 108.73 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: 6
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.23
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 4