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

• ChemBase编号: 802480
• 分子式: C8H7F3N2O
• 平均质量: 204.1491896
• 单一同位素质量: 204.05104751
• SMILES: c1(n[nH]c2CC(=O)CCc12)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)[nH]nc2C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)7-5-2-1-4(14)3-6(5)12-13-7/h1-3H2,(H,12,13)
• InChIKey: QCESNNSBACZNLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 10.050886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7341533
• LogD (pH = 7.4): 1.7332207
• Log P: 1.7341663
• 摩尔折射率: 43.3482 cm^3
• 极化性: 15.259259 Å^3
• 极化表面积: 45.75 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%