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

• ChemBase编号: 115608
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(c(C(=O)N3CCNCC3)cn(c2)CC)nn(c1=O)c1ccccc1
• Canonical SMILES: CCn1cc(C(=O)N2CCNCC2)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-2-22-12-15(18(25)23-10-8-20-9-11-23)17-16(13-22)19(26)24(21-17)14-6-4-3-5-7-14/h3-7,12-13,20H,2,8-11H2,1H3
• InChIKey: DKKOWBICMDHPNU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986697
• PubChem SID: 162100936
• PubChem CID: 44116770

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4532821
• LogD (pH = 7.4): 0.2606465
• Log P: 0.8207672
• 摩尔折射率: 99.1329 cm^3
• 极化性: 37.392284 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: 0.293

产品相关信息

• 纯度: 95+%