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

• ChemBase编号: 482067
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H16N6O2/c26-18-14-8-4-5-9-15(14)21-17(22-18)10-11-20-19(27)16-12-25(24-23-16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,27)(H,21,22,26)
• InChIKey: LATVCDPCZJRGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.888382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8468146
• LogD (pH = 7.4): 1.8490733
• Log P: 1.8501375
• 摩尔折射率: 101.91 cm^3
• 极化性: 37.312958 Å^3
• 极化表面积: 101.27 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.89
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5