1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-one

• ChemBase编号: 802481
• 分子式: C9H9F3N2O
• 平均质量: 218.1757696
• 单一同位素质量: 218.06669758
• SMILES: c1(nn(c2CC(=O)CCc12)C)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)n(C)nc2C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c1-14-7-4-5(15)2-3-6(7)8(13-14)9(10,11)12/h2-4H2,1H3
• InChIKey: ATFYWZXWHOPETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-one
• IUPAC传统名: 1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• 别名: 1-METHYL-3-(TRIFLUOROMETHYL)-1,4,5,7-TETRAHYDRO-6H-INDAZOL-6-ONE

理论计算性质

• Acid pKa: 13.551986
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8578416
• LogD (pH = 7.4): 1.857842
• Log P: 1.8578423
• 摩尔折射率: 58.5642 cm^3
• 极化性: 16.96645 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%