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

• ChemBase编号: 447614
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C22H22N4O3/c27-21(18-10-4-5-12-23-18)25-14-11-19-17(15-25)20(22(28)29)24-26(19)13-6-9-16-7-2-1-3-8-16/h1-5,7-8,10,12H,6,9,11,13-15H2,(H,28,29)
• InChIKey: GIIYTALWQMNSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(3-phenylpropyl)-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(3-phenylpropyl)-5-(pyridin-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: 3.1358738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48290083
• LogD (pH = 7.4): -0.6326272
• Log P: 2.8240738
• 摩尔折射率: 120.0672 cm^3
• 极化性: 40.78005 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.32
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6