N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 559699
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H19N5O2/c1-15-22-10-11-25(15)19-9-5-3-7-17(19)12-23-20(27)14-26-21(28)18-8-4-2-6-16(18)13-24-26/h2-11,13H,12,14H2,1H3,(H,23,27)
• InChIKey: CRRPOENKGSUJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.8532505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76737297
• LogD (pH = 7.4): 1.5853871
• Log P: 1.7189841
• 摩尔折射率: 116.8794 cm^3
• 极化性: 40.160793 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.11
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5