[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](4,4,4-trifluorobutan-2-yl)amine

• ChemBase ID: 717440
• Molecular Formular: C12H20F3N3
• Molecular Mass: 263.3025096
• Monoisotopic Mass: 263.16093232
• SMILES: n1[nH]c(c(c1C)CCCNC(CC(F)(F)F)C)C
• Canonical SMILES: CC(CC(F)(F)F)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H20F3N3/c1-8(7-12(13,14)15)16-6-4-5-11-9(2)17-18-10(11)3/h8,16H,4-7H2,1-3H3,(H,17,18)
• InChIKey: SPXFEYXQYQPIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](4,4,4-trifluorobutan-2-yl)amine
• IUPAC Traditional name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](4,4,4-trifluorobutan-2-yl)amine
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410576
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.964117
• LogD (pH = 7.4): 0.37296805
• Log P: 2.274163
• Molar Refractivity: 66.4113 cm^3
• Polarizability: 24.259905 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.04
• LOG S: -1.0
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 6