4-[5-(2,2-dimethylpropanoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 595858
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)C(C)(C)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)CCCc1ccccc1
• InChI: InChI=1S/C25H33N5O3/c1-25(2,3)24(33)29-14-11-20-19(16-29)22(23(32)28-15-12-26-21(31)17-28)27-30(20)13-7-10-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3,(H,26,31)
• InChIKey: HYCIBUCQEBOODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,2-dimethylpropanoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[5-(2,2-dimethylpropanoyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-(2,2-dimethylpropanoyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.552311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9648582
• LogD (pH = 7.4): 1.9648589
• Log P: 1.9648591
• 摩尔折射率: 138.0781 cm^3
• 极化性: 48.013638 Å^3
• 极化表面积: 87.54 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: 1.17
• LOG S: -3.35
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6