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

• ChemBase编号: 531748
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cnccc1)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H19FN4O3/c22-16-5-3-14(4-6-16)12-26-18-7-9-25(13-17(18)20(24-26)21(28)29)19(27)10-15-2-1-8-23-11-15/h1-6,8,11H,7,9-10,12-13H2,(H,28,29)
• InChIKey: FLXBVCSSJLNPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-[2-(pyridin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-[2-(pyridin-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-5-(pyridin-3-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1238112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.012593632
• LogD (pH = 7.4): -1.4497658
• Log P: 0.68747306
• 摩尔折射率: 115.351 cm^3
• 极化性: 38.932762 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.58
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5