1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-amine

• ChemBase编号: 307726
• 分子式: C11H10F3N3
• 平均质量: 241.2124096
• 单一同位素质量: 241.082682
• SMILES: n1(c(ccn1)N)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Nc1ccnn1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c12-11(13,14)9-4-2-1-3-8(9)7-17-10(15)5-6-16-17/h1-6H,7,15H2
• InChIKey: FRVGKUCNEILPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-amine
• IUPAC传统名: 2-{[2-(trifluoromethyl)phenyl]methyl}pyrazol-3-amine
• 别名: 1-[2-(trifluoromethyl)benzyl]-1H-pyrazol-5-amine

登记号

• CAS号: 1015846-00-0
• MDL号: MFCD08457376

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2603974
• LogD (pH = 7.4): 2.2637496
• Log P: 2.2637925
• 摩尔折射率: 69.5014 cm^3
• 极化性: 20.760525 Å^3
• 极化表面积: 43.84 Å^2