3-[3-(ethoxycarbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 567585
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c12c(nn(c1CCN(C(=O)c1c[n+]([O-])ccc1)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc[n+](c1)[O-])CCCc1ccccc1
• InChI: InChI=1S/C24H26N4O4/c1-2-32-24(30)22-20-17-26(23(29)19-11-7-13-27(31)16-19)15-12-21(20)28(25-22)14-6-10-18-8-4-3-5-9-18/h3-5,7-9,11,13,16H,2,6,10,12,14-15,17H2,1H3
• InChIKey: IWVCOQPZVRIYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(ethoxycarbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[3-(ethoxycarbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate
• 别名: ethyl 5-[(1-oxido-3-pyridinyl)carbonyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 19.99774
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6807656
• LogD (pH = 7.4): 1.6807684
• Log P: 1.6807685
• 摩尔折射率: 133.2692 cm^3
• 极化性: 45.18329 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.23
• LOG S: -6.35
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 6