1-butyl-4-(2-oxo-1-phenyl-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazine-2,3-dione

• ChemBase编号: 332517
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1Cc2c(n[nH]c2)CC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCc2c(C1)c[nH]n2)c1ccccc1
• InChI: InChI=1S/C22H27N5O3/c1-2-3-10-25-12-13-27(22(30)21(25)29)19(16-7-5-4-6-8-16)20(28)26-11-9-18-17(15-26)14-23-24-18/h4-8,14,19H,2-3,9-13,15H2,1H3,(H,23,24)
• InChIKey: NVKHQYBCCRJBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-(2-oxo-1-phenyl-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-(2-oxo-1-phenyl-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazine-2,3-dione
• 别名: 1-butyl-4-[2-oxo-1-phenyl-2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 13.6437435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3225785
• LogD (pH = 7.4): 1.3226318
• Log P: 1.3226328
• 摩尔折射率: 112.6643 cm^3
• 极化性: 42.856636 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.1
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6