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

• ChemBase编号: 625082
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)c1ncccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C26H28N6O3/c33-23-18-31(16-13-28-23)26(35)24-20-17-30(25(34)21-10-4-5-12-27-21)15-11-22(20)32(29-24)14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10,12H,6,9,11,13-18H2,(H,28,33)
• InChIKey: XRVMMFCCSVCCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[1-(3-phenylpropyl)-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[1-(3-phenylpropyl)-5-(2-pyridinylcarbonyl)-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: 13.480358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1876591
• LogD (pH = 7.4): 1.1876745
• Log P: 1.187675
• 摩尔折射率: 142.5173 cm^3
• 极化性: 49.143223 Å^3
• 极化表面积: 100.43 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.37
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6