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

• ChemBase编号: 651162
• 分子式: C15H15FN4O
• 平均质量: 286.3042032
• 单一同位素质量: 286.12298934
• SMILES: c1(=O)c2c(ncn1CCc1c([nH]nc1C)C)c(F)ccc2
• Canonical SMILES: Cc1[nH]nc(c1CCn1cnc2c(c1=O)cccc2F)C
• InChI: InChI=1S/C15H15FN4O/c1-9-11(10(2)19-18-9)6-7-20-8-17-14-12(15(20)21)4-3-5-13(14)16/h3-5,8H,6-7H2,1-2H3,(H,18,19)
• InChIKey: KRAWFRDMGKUWEA-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-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoroquinazolin-4-one
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoroquinazolin-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): 1.7359766
• LogD (pH = 7.4): 1.7393267
• Log P: 1.7393696
• 摩尔折射率: 80.8087 cm^3
• 极化性: 28.297613 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: 1.1
• LOG S: -2.23
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3