5-(3-fluorobenzoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 627327
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(F)ccc1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H22FN3O3/c24-18-10-4-9-17(14-18)22(28)26-13-11-20-19(15-26)21(23(29)30)25-27(20)12-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,14H,5,8,11-13,15H2,(H,29,30)
• InChIKey: AARZUJSMXSXDSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4573687
• LogD (pH = 7.4): 0.3418853
• Log P: 3.7985978
• 摩尔折射率: 122.8125 cm^3
• 极化性: 41.350082 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.41
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6