5-(3-fluoro-2-methoxybenzoyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 495852
• 分子式: C17H18FN3O5
• 平均质量: 363.3403232
• 单一同位素质量: 363.12304891
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(F)ccc1)OC)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1cccc(c1OC)F)C(=O)O
• InChI: InChI=1S/C17H18FN3O5/c1-26-15-10(3-2-4-12(15)18)16(23)20-6-5-13-11(9-20)14(17(24)25)19-21(13)7-8-22/h2-4,22H,5-9H2,1H3,(H,24,25)
• InChIKey: CEQJUNFNJMGKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-2-methoxybenzoyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-fluoro-2-methoxybenzoyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(3-fluoro-2-methoxybenzoyl)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1320095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8482653
• LogD (pH = 7.4): -2.963617
• Log P: 0.49312147
• 摩尔折射率: 101.5994 cm^3
• 极化性: 33.324463 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.82
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5