3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-ethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 373767
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)CC)Cc1c([nH]nc1C)C
• Canonical SMILES: CCc1ccc2c(c1)c(=O)n(cn2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H18N4O/c1-4-12-5-6-15-13(7-12)16(21)20(9-17-15)8-14-10(2)18-19-11(14)3/h5-7,9H,4,8H2,1-3H3,(H,18,19)
• InChIKey: SROAAAKSBBCEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-ethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-ethylquinazolin-4-one
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-ethylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.038273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.260818
• LogD (pH = 7.4): 2.2659311
• Log P: 2.2659965
• 摩尔折射率: 85.4795 cm^3
• 极化性: 30.350393 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: 1.85
• LOG S: -2.84
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3