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

• ChemBase编号: 480337
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1cnccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1cccnc1)CCCc1ccccc1
• InChI: InChI=1S/C26H30N6O2/c33-24-19-31(15-12-28-24)26(34)25-22-18-30(17-21-8-4-11-27-16-21)14-10-23(22)32(29-25)13-5-9-20-6-2-1-3-7-20/h1-4,6-8,11,16H,5,9-10,12-15,17-19H2,(H,28,33)
• InChIKey: DYYGEPFKILALHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[1-(3-phenylpropyl)-5-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[1-(3-phenylpropyl)-5-(3-pyridinylmethyl)-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: 13.709469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32042438
• LogD (pH = 7.4): 1.3823893
• Log P: 1.445229
• 摩尔折射率: 142.5602 cm^3
• 极化性: 49.56369 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.08
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7