6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 261735
• 分子式: C8H7F3N2O
• 平均质量: 204.1491896
• 单一同位素质量: 204.05104751
• SMILES: c1(cc(n[nH]c1=O)C1CC1)C(F)(F)F
• Canonical SMILES: O=c1[nH]nc(cc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)5-3-6(4-1-2-4)12-13-7(5)14/h3-4H,1-2H2,(H,13,14)
• InChIKey: MJWXOHWAAFYMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-cyclopropyl-4-(trifluoromethyl)-2H-pyridazin-3-one
• 别名: 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one

登记号

• MDL号: MFCD08447540
• PubChem SID: 164317645
• PubChem CID: 12170154

理论计算性质

• Acid pKa: 8.230594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2421614
• LogD (pH = 7.4): 1.190299
• Log P: 1.2428762
• 摩尔折射率: 43.1262 cm^3
• 极化性: 15.286162 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.597

产品相关信息

• 纯度: 95%