2-{1-methyl-5-[(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 857850
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)Cc1nc(nn1C)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H18N6O2/c1-25-18(22-17(23-25)11-16(21)27)12-26-20(28)15-10-6-5-9-14(15)19(24-26)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,21,27)
• InChIKey: PZDFOPUKIAHHDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0991592
• LogD (pH = 7.4): 2.0992756
• Log P: 2.099277
• 摩尔折射率: 115.8735 cm^3
• 极化性: 38.598705 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: 0.48
• LOG S: -2.34
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 5