3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 551644
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(=O)c2c(ncn1CCc1c([nH]nc1C)C)c(ccc2)C
• Canonical SMILES: Cc1[nH]nc(c1CCn1cnc2c(c1=O)cccc2C)C
• InChI: InChI=1S/C16H18N4O/c1-10-5-4-6-14-15(10)17-9-20(16(14)21)8-7-13-11(2)18-19-12(13)3/h4-6,9H,7-8H2,1-3H3,(H,18,19)
• InChIKey: USBUSEZJCMCLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-methylquinazolin-4-one
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.186555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.104027
• LogD (pH = 7.4): 2.1100125
• Log P: 2.110089
• 摩尔折射率: 85.6335 cm^3
• 极化性: 30.354364 Å^3
• 极化表面积: 61.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.48
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3