2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 478166
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H15F3N4O2/c1-11-13-6-2-3-7-14(13)17(27)25(24-11)10-15(26)23-16(18(19,20)21)12-5-4-8-22-9-12/h2-9,16H,10H2,1H3,(H,23,26)
• InChIKey: ZACAFHIHUSTLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.93517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4138666
• LogD (pH = 7.4): 1.4631813
• Log P: 1.475091
• 摩尔折射率: 91.2725 cm^3
• 极化性: 33.44996 Å^3
• 极化表面积: 74.66 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: 1.01
• LOG S: -1.51
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5