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

• ChemBase编号: 851843
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)c1ccccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C27H29N5O3/c33-24-19-31(17-14-28-24)27(35)25-22-18-30(26(34)21-11-5-2-6-12-21)16-13-23(22)32(29-25)15-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-12H,7,10,13-19H2,(H,28,33)
• InChIKey: NCMXYHMVCPWEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-benzoyl-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[5-benzoyl-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-benzoyl-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: 13.533637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0194964
• LogD (pH = 7.4): 2.019497
• Log P: 2.0194972
• 摩尔折射率: 145.0462 cm^3
• 极化性: 50.01661 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: 2.37
• LOG S: -4.57
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6