1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 567490
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c2c(n1Cc1oc(nn1)C1CC1)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1nnc(o1)C1CC1)CC
• InChI: InChI=1S/C18H21N5O4/c1-3-12(4-2)23-15-13(7-11(8-19-15)17(24)25)22(18(23)26)9-14-20-21-16(27-14)10-5-6-10/h7-8,10,12H,3-6,9H2,1-2H3,(H,24,25)
• InChIKey: FQKGZUSHQHPWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1-ethylpropyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.718052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.011291897
• LogD (pH = 7.4): -1.5279956
• Log P: 1.7701442
• 摩尔折射率: 96.5599 cm^3
• 极化性: 35.800568 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 7