2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 501978
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H17N5O2/c26-19(13-24-14-22-18-5-2-1-4-17(18)20(24)27)21-12-15-6-8-16(9-7-15)25-11-3-10-23-25/h1-11,14H,12-13H2,(H,21,26)
• InChIKey: FYVVPUAWJHEAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.741099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6522316
• LogD (pH = 7.4): 1.6534111
• Log P: 1.6534263
• 摩尔折射率: 103.5739 cm^3
• 极化性: 38.379917 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.97
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5