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

• ChemBase编号: 354029
• 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)c1ccncc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C26H28N6O3/c33-23-18-31(16-13-28-23)26(35)24-21-17-30(25(34)20-8-11-27-12-9-20)15-10-22(21)32(29-24)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-12H,4,7,10,13-18H2,(H,28,33)
• InChIKey: GQJSSOPWNKAMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-5-(pyridine-4-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-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-isonicotinoyl-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: 13.514207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7990185
• LogD (pH = 7.4): 0.8017889
• Log P: 0.8018247
• 摩尔折射率: 142.8893 cm^3
• 极化性: 49.137737 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: -3.92
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6