N-(1H-imidazol-2-ylmethyl)-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 424828
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(Cn1nc(c2ccccc2)c2c(c1=O)cccc2)NCc1ncc[nH]1
• InChI: InChI=1S/C20H17N5O2/c26-18(23-12-17-21-10-11-22-17)13-25-20(27)16-9-5-4-8-15(16)19(24-25)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,22)(H,23,26)
• InChIKey: WDVCRYMTFMBOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
• 别名: N-(1H-imidazol-2-ylmethyl)-2-(1-oxo-4-phenyl-2(1H)-phthalazinyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 100.7636 cm^3
• 极化性: 37.713367 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.332745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90087795
• LogD (pH = 7.4): 1.5092621
• Log P: 1.534302