1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-4-amine

• ChemBase编号: 306426
• 分子式: C11H10F3N3
• 平均质量: 241.2124096
• 单一同位素质量: 241.082682
• SMILES: n1(ncc(c1)N)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1cnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c12-11(13,14)9-3-1-2-8(4-9)6-17-7-10(15)5-16-17/h1-5,7H,6,15H2
• InChIKey: LOKCMEOLWDYGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-4-amine
• IUPAC传统名: 1-{[3-(trifluoromethyl)phenyl]methyl}pyrazol-4-amine
• 别名: 1-[3-(trifluoromethyl)benzyl]-1H-pyrazol-4-amine

登记号

• CAS号: 1002033-51-3
• MDL号: MFCD02253988

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1744661
• LogD (pH = 7.4): 2.1745012
• Log P: 2.1745014
• 摩尔折射率: 70.2481 cm^3
• 极化性: 20.761972 Å^3
• 极化表面积: 43.84 Å^2