[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(3,3,3-trifluoropropyl)amine

• ChemBase ID: 827758
• Molecular Formular: C12H20F3N3
• Molecular Mass: 263.3025096
• Monoisotopic Mass: 263.16093232
• SMILES: n1c(cc([nH]1)CN(CCC(F)(F)F)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)CCC(F)(F)F
• InChI: InChI=1S/C12H20F3N3/c1-11(2,3)10-7-9(16-17-10)8-18(4)6-5-12(13,14)15/h7H,5-6,8H2,1-4H3,(H,16,17)
• InChIKey: JDDQPPFSBVXVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(3,3,3-trifluoropropyl)amine
• IUPAC Traditional name: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)(3,3,3-trifluoropropyl)amine
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,3,3-trifluoro-N-methylpropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.834856
• LogD (pH = 7.4): 2.990632
• Log P: 3.0717337
• Molar Refractivity: 66.3614 cm^3
• Polarizability: 24.400265 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -1.94
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5