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

• ChemBase编号: 573449
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC(c1ccccc1)C)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CC(c1ccccc1)C)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)12-24-18-9-10-23(13-17(18)20(22-24)21(26)27)19(25)11-15(3)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,26,27)
• InChIKey: ZFAGMPWMUYMCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-(3-phenylbutanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-methylpropyl)-5-(3-phenylbutanoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-isobutyl-5-(3-phenylbutanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8130114
• LogD (pH = 7.4): -0.30246475
• Log P: 3.1542492
• 摩尔折射率: 115.5727 cm^3
• 极化性: 39.726467 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: 3.02
• LOG S: -4.47
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6