4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H,2H,3H,5H,6H-pyrazolidino[4,3-c]pyridine-3,6-dione

• ChemBase编号: 34214
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: [nH]1n(c(=O)c2c1cc(=O)n(c2C)Cc1cnccc1)c1ccccc1
• Canonical SMILES: O=c1cc2[nH]n(c(=O)c2c(n1Cc1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C19H16N4O2/c1-13-18-16(21-23(19(18)25)15-7-3-2-4-8-15)10-17(24)22(13)12-14-6-5-9-20-11-14/h2-11,21H,12H2,1H3
• InChIKey: ISLQXEIRVZXLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H,2H,3H,5H,6H-pyrazolidino[4,3-c]pyridine-3,6-dione
• IUPAC传统名: 4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H-pyrazolidino[4,3-c]pyridine-3,6-dione
• 别名: 4-Methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione

登记号

• MDL号: MFCD06755313
• PubChem SID: 160997521
• PubChem CID: 4112136

理论计算性质

• Acid pKa: 6.44564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85907066
• LogD (pH = 7.4): 0.15553214
• Log P: 0.8249044
• 摩尔折射率: 106.1551 cm^3
• 极化性: 35.351727 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false