2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine

• ChemBase编号: 309363
• 分子式: C9H14F3N3
• 平均质量: 221.2227696
• 单一同位素质量: 221.11398212
• SMILES: c1(n(nc(c1)C)CC(CN)C)C(F)(F)F
• Canonical SMILES: NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C9H14F3N3/c1-6(4-13)5-15-8(9(10,11)12)3-7(2)14-15/h3,6H,4-5,13H2,1-2H3
• InChIKey: KXBCPRSVJPVCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine
• IUPAC传统名: 2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
• 别名: 2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1-propanamine

登记号

• CAS号: 1006348-75-9
• MDL号: MFCD08559043

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9539634
• LogD (pH = 7.4): -1.6051344
• Log P: 1.0726252
• 摩尔折射率: 62.6357 cm^3
• 极化性: 18.895777 Å^3
• 极化表面积: 43.84 Å^2