2-[1-(4-methylphenyl)-5-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 513429
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(cc1)C)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1cnc2c(c1=O)cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C20H18N6O2/c1-13-6-8-14(9-7-13)26-19(23-18(24-26)10-17(21)27)11-25-12-22-16-5-3-2-4-15(16)20(25)28/h2-9,12H,10-11H2,1H3,(H2,21,27)
• InChIKey: VTJXMZJSYUWRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methylphenyl)-5-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(4-methylphenyl)-5-[(4-oxoquinazolin-3-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(4-methylphenyl)-5-[(4-oxoquinazolin-3(4H)-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.292312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0975041
• LogD (pH = 7.4): 2.0982783
• Log P: 2.098288
• 摩尔折射率: 107.1034 cm^3
• 极化性: 39.26769 Å^3
• 极化表面积: 106.47 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: 1
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 5