3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 231070
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: n1(c2c(=O)n(n(c2C)C)c2ccccc2)c(nc2c(c1=O)cccc2)S
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c1-12-16(18(25)23(21(12)2)13-8-4-3-5-9-13)22-17(24)14-10-6-7-11-15(14)20-19(22)26/h3-11H,1-2H3,(H,20,26)
• InChIKey: PXLCNHSNRFDHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylquinazolin-4-one
• 别名: 3-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-mercapto-3H-quinazolin-4-one

登记号

• MDL号: MFCD03956553
• PubChem SID: 164286980
• PubChem CID: 1534282

理论计算性质

• Acid pKa: 6.3140326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.887261
• LogD (pH = 7.4): 2.0977232
• Log P: 2.9444535
• 摩尔折射率: 105.6778 cm^3
• 极化性: 38.232574 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.205

产品相关信息

• 纯度: 95%