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

• ChemBase编号: 377771
• 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)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-24(14-16-7-9-18(10-8-16)25-12-4-11-22-25)20(27)15-26-21(28)19-6-3-2-5-17(19)13-23-26/h2-13H,14-15H2,1H3
• InChIKey: VNGUOOCYWUWZCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.602287
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1421924
• LogD (pH = 7.4): 2.1422486
• Log P: 2.1422493
• 摩尔折射率: 107.7487 cm^3
• 极化性: 40.22801 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5