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

• ChemBase编号: 489256
• 分子式: C27H28FN5O3
• 平均质量: 489.5413232
• 单一同位素质量: 489.217618
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1c(F)cccc1)C2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1F)CCCc1ccccc1
• InChI: InChI=1S/C27H28FN5O3/c28-22-11-5-4-10-20(22)26(35)31-15-12-23-21(17-31)25(27(36)32-16-13-29-24(34)18-32)30-33(23)14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11H,6,9,12-18H2,(H,29,34)
• InChIKey: KPMDUNIOQRILEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-fluorobenzoyl)-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-fluorobenzoyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-(2-fluorobenzoyl)-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: 13.487814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1621985
• LogD (pH = 7.4): 2.1621988
• Log P: 2.162199
• 摩尔折射率: 145.2626 cm^3
• 极化性: 49.71709 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: 2.59
• LOG S: -5.11
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6