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

• ChemBase编号: 264709
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C)OCC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-9-7-11(17-12(20)21-8-13(14,15)16)19(18-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,20)
• InChIKey: VUCFIZIRJGWACS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15209536
• PubChem SID: 164320619
• PubChem CID: 47002265

理论计算性质

• Acid pKa: 13.623438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0916398
• LogD (pH = 7.4): 3.0918207
• Log P: 3.0918233
• 摩尔折射率: 70.2012 cm^3
• 极化性: 25.93675 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 123 - 125°C
• 疏水性(logP): 3.059

产品相关信息

• 纯度: 95%