1-[(4-fluorophenyl)methyl]-5-(oxane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 554324
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1OCCCC1)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C1CCCCO1)C(=O)O
• InChI: InChI=1S/C20H22FN3O4/c21-14-6-4-13(5-7-14)11-24-16-8-9-23(12-15(16)18(22-24)20(26)27)19(25)17-3-1-2-10-28-17/h4-7,17H,1-3,8-12H2,(H,26,27)
• InChIKey: HKKSIBGCIRFLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(oxane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(oxane-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-5-(tetrahydro-2H-pyran-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.131672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24227414
• LogD (pH = 7.4): -1.3573909
• Log P: 2.0993943
• 摩尔折射率: 111.1267 cm^3
• 极化性: 37.617397 Å^3
• 极化表面积: 84.66 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: 1.0
• LOG S: -2.88
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4