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

• ChemBase编号: 122273
• 分子式: C11H10F3N3
• 平均质量: 241.2124096
• 单一同位素质量: 241.082682
• SMILES: n1n(ccc1N)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1ccn(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c12-11(13,14)9-3-1-2-8(6-9)7-17-5-4-10(15)16-17/h1-6H,7H2,(H2,15,16)
• InChIKey: ZSNWDVOWQIDLIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216626
• PubChem CID: 7022256

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.763101
• LogD (pH = 7.4): 2.768885
• Log P: 2.768959
• 摩尔折射率: 70.5616 cm^3
• 极化性: 20.754684 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true