2-phenyl-7-(piperazine-1-carbonyl)-5-(propan-2-yl)-2H,3H,5H-pyrazolo[4,3-c]pyridin-3-one

• ChemBase编号: 115609
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(c(cn(c2)C(C)C)C(=O)N2CCNCC2)nn(c1=O)c1ccccc1
• Canonical SMILES: O=C(c1cn(cc2c1nn(c2=O)c1ccccc1)C(C)C)N1CCNCC1
• InChI: InChI=1S/C20H23N5O2/c1-14(2)24-12-16(19(26)23-10-8-21-9-11-23)18-17(13-24)20(27)25(22-18)15-6-4-3-5-7-15/h3-7,12-14,21H,8-11H2,1-2H3
• InChIKey: CLEANVSDLCHDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-7-(piperazine-1-carbonyl)-5-(propan-2-yl)-2H,3H,5H-pyrazolo[4,3-c]pyridin-3-one
• IUPAC传统名: 5-isopropyl-2-phenyl-7-(piperazine-1-carbonyl)pyrazolo[4,3-c]pyridin-3-one
• 别名: 5-isopropyl-2-phenyl-7-(piperazin-1-ylcarbonyl)-2,5-dihydro-3H-pyrazolo[4,3-c]pyridin-3-one

登记号

• MDL号: MFCD11986698
• PubChem SID: 162101342
• PubChem CID: 44116771

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0367348
• LogD (pH = 7.4): 0.6772212
• Log P: 1.2373422
• 摩尔折射率: 103.5517 cm^3
• 极化性: 39.231407 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.755

产品相关信息

• 纯度: 95+%