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

• ChemBase编号: 519440
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C18H20FN5O2/c1-25-8-6-16-22-17(26-23-16)11-24-7-5-14-15(10-24)21-18(20-14)12-3-2-4-13(19)9-12/h2-4,9H,5-8,10-11H2,1H3,(H,20,21)
• InChIKey: KJPXWZWLRMZSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 2-(3-fluorophenyl)-5-{[3-(2-methoxyethyl)-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: 12.17121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.456771
• LogD (pH = 7.4): 1.9849185
• Log P: 1.998823
• 摩尔折射率: 105.9817 cm^3
• 极化性: 36.02871 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.36
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6