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

• ChemBase编号: 399757
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-20(14-25-15-23-19-9-5-4-8-18(19)21(25)28)22-11-10-16-12-24-26(13-16)17-6-2-1-3-7-17/h1-9,12-13,15H,10-11,14H2,(H,22,27)
• InChIKey: XUIIKLMGMYUGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9409102
• LogD (pH = 7.4): 1.9420726
• Log P: 1.9420874
• 摩尔折射率: 108.3289 cm^3
• 极化性: 40.22298 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.31
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6