2-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzoic acid

• ChemBase编号: 435778
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(C(=O)O)cccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-20(25)16-9-5-4-8-15(16)12-23-11-10-18-17(13-23)19(22-21-18)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,22)(H,24,25)
• InChIKey: HQSDKBXBAVALGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzoic acid
• IUPAC传统名: 2-({3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzoic acid
• 别名: 2-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7318833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65972316
• LogD (pH = 7.4): 0.49959654
• Log P: 0.6579423
• 摩尔折射率: 98.2186 cm^3
• 极化性: 38.095055 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.35
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4