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

• ChemBase编号: 349588
• 分子式: C19H20FN3O5
• 平均质量: 389.3776032
• 单一同位素质量: 389.13869898
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCC(=O)O)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H20FN3O5/c20-13-6-4-12(5-7-13)10-23-15-8-9-22(16(24)2-1-3-17(25)26)11-14(15)18(21-23)19(27)28/h4-7H,1-3,8-11H2,(H,25,26)(H,27,28)
• InChIKey: BVLWDNHCLAMCKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0423455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4929328
• LogD (pH = 7.4): -5.195557
• Log P: 1.4806248
• 摩尔折射率: 108.2803 cm^3
• 极化性: 36.404358 Å^3
• 极化表面积: 112.73 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.66
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 7