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

• ChemBase编号: 564209
• 分子式: C17H13F3N4O2
• 平均质量: 362.3059296
• 单一同位素质量: 362.09906034
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H13F3N4O2/c18-17(19,20)15(12-5-3-7-21-8-12)23-14(25)10-24-16(26)13-6-2-1-4-11(13)9-22-24/h1-9,15H,10H2,(H,23,25)
• InChIKey: BHTAPSZUIKDAGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.855241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5686871
• LogD (pH = 7.4): 1.6158401
• Log P: 1.6299458
• 摩尔折射率: 87.4537 cm^3
• 极化性: 31.639196 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: 1.15
• LOG S: -1.52
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5