2,2,2-trifluoroethyl N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)carbamate

• ChemBase编号: 264746
• 分子式: C14H14F3N3O2
• 平均质量: 313.2750696
• 单一同位素质量: 313.10381136
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(nn1Cc1ccccc1)C)OCC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2/c1-10-7-12(18-13(21)22-9-14(15,16)17)20(19-10)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,18,21)
• InChIKey: ONGXOUYTWKVICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2-benzyl-5-methylpyrazol-3-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)carbamate

登记号

• MDL号: MFCD18483158
• PubChem SID: 164320656
• PubChem CID: 52908164

理论计算性质

• Acid pKa: 13.768378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1579466
• LogD (pH = 7.4): 3.1583328
• Log P: 3.1583378
• 摩尔折射率: 85.3555 cm^3
• 极化性: 27.062828 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.077

产品相关信息

• 纯度: 95%