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

• ChemBase编号: 604783
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CC(C)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: CC(CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C24H33N5O2/c1-18(2)15-27-13-10-21-20(16-27)23(24(31)28-14-11-25-22(30)17-28)26-29(21)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18H,6,9-17H2,1-2H3,(H,25,30)
• InChIKey: XPQBXIJTJMSUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methylpropyl)-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-methylpropyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-isobutyl-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: 13.727003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18897331
• LogD (pH = 7.4): 1.5613034
• Log P: 2.1827316
• 摩尔折射率: 133.8487 cm^3
• 极化性: 46.394695 Å^3
• 极化表面积: 70.47 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: 2.79
• LOG S: -3.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6