4-{5-[2-(cyclohex-1-en-1-yl)acetyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 455930
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)CC1=CCCCC1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)CC1=CCCCC1)CCCc1ccccc1
• InChI: InChI=1S/C28H35N5O3/c34-25-20-32(17-14-29-25)28(36)27-23-19-31(26(35)18-22-10-5-2-6-11-22)16-13-24(23)33(30-27)15-7-12-21-8-3-1-4-9-21/h1,3-4,8-10H,2,5-7,11-20H2,(H,29,34)
• InChIKey: QIIADGOZMHGCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(cyclohex-1-en-1-yl)acetyl]-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-(cyclohex-1-en-1-yl)acetyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-{[5-(1-cyclohexen-1-ylacetyl)-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: 13.552312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.061846
• LogD (pH = 7.4): 2.0618467
• Log P: 2.061847
• 摩尔折射率: 151.003 cm^3
• 极化性: 52.560135 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.01
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7