methyl 5-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 353333
• 分子式: C19H18FN5O4
• 平均质量: 399.3757232
• 单一同位素质量: 399.1342823
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)OC)C(=O)CCc1nc(no1)c1c(F)cccc1
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O4/c1-28-19(27)15-8-13-14(22-10-21-13)9-25(15)17(26)7-6-16-23-18(24-29-16)11-4-2-3-5-12(11)20/h2-5,10,15H,6-9H2,1H3,(H,21,22)
• InChIKey: LZBCIQNPYLYTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.297187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.629724
• LogD (pH = 7.4): 1.2625879
• Log P: 1.2863798
• 摩尔折射率: 110.0269 cm^3
• 极化性: 37.91076 Å^3
• 极化表面积: 114.21 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: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.45
• 极化表面积: 114.21 Å^2
• 可自由旋转的化学键: 6