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

• ChemBase编号: 604588
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cncnc1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cncnc1)CCCc1ccccc1
• InChI: InChI=1S/C21H21N5O3/c27-20(16-11-22-14-23-12-16)25-10-8-18-17(13-25)19(21(28)29)24-26(18)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,11-12,14H,4,7-10,13H2,(H,28,29)
• InChIKey: KQEWBVVKWJPZEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132582
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6088382
• LogD (pH = 7.4): -1.7243259
• Log P: 1.7323854
• 摩尔折射率: 119.2604 cm^3
• 极化性: 39.911102 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.36
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6