5-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-ol

• ChemBase编号: 859356
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1cnc(cc1)O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc(nc1)O)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H28N6O3/c1-2-31-21-10-11-30(24(33)18-8-9-22(32)26-16-18)17-20(21)23(27-31)25(34)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-9,16H,2,10-15,17H2,1H3,(H,26,32)
• InChIKey: DOPCHPOVVVHFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-ol
• IUPAC传统名: 5-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-ol
• 别名: 5-({1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.272386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.003223
• LogD (pH = 7.4): 2.006249
• Log P: 2.0068698
• 摩尔折射率: 141.6778 cm^3
• 极化性: 47.913162 Å^3
• 极化表面积: 94.8 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.89
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 3