2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 852919
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H17N5O2/c26-19(14-25-20(27)18-5-2-1-4-16(18)13-23-25)21-12-15-6-8-17(9-7-15)24-11-3-10-22-24/h1-11,13H,12,14H2,(H,21,26)
• InChIKey: RDKUCJQBSBSPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.731913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9185163
• LogD (pH = 7.4): 1.9185727
• Log P: 1.9185734
• 摩尔折射率: 102.852 cm^3
• 极化性: 38.38729 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: 1.27
• LOG S: -2.9
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5