N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 375807
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H17N5O2/c1-13-21-10-11-25(13)17-9-5-2-6-14(17)12-22-20(27)18-15-7-3-4-8-16(15)19(26)24-23-18/h2-11H,12H2,1H3,(H,22,27)(H,24,26)
• InChIKey: HSCWWGMAWDANJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.809935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87045103
• LogD (pH = 7.4): 1.6883173
• Log P: 1.822064
• 摩尔折射率: 111.5118 cm^3
• 极化性: 38.31401 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -5.13
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4