3-cyclohexyl-2-oxo-1-(oxolan-2-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 443617
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(=O)n(c2c(n1CC1OCCC1)cc(C(=O)O)cn2)C1CCCCC1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(CC1CCCO1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C18H23N3O4/c22-17(23)12-9-15-16(19-10-12)21(13-5-2-1-3-6-13)18(24)20(15)11-14-7-4-8-25-14/h9-10,13-14H,1-8,11H2,(H,22,23)
• InChIKey: CZKCOEGAGMFDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-2-oxo-1-(oxolan-2-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-cyclohexyl-2-oxo-1-(oxolan-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-cyclohexyl-2-oxo-1-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7184343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70635664
• LogD (pH = 7.4): -0.8104354
• Log P: 2.4876356
• 摩尔折射率: 90.9083 cm^3
• 极化性: 34.75473 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.29
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 4