(propan-2-yl)({[6-(trifluoromethyl)pyridin-3-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 356080
• Molecular Formular: C17H23F3N4
• Molecular Mass: 340.3865296
• Monoisotopic Mass: 340.18748142
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cnc(C(F)(F)F)cc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1ccc(nc1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N4/c1-11(2)24(10-15-12(3)22-23(5)13(15)4)9-14-6-7-16(21-8-14)17(18,19)20/h6-8,11H,9-10H2,1-5H3
• InChIKey: PFCGTOHVGJLAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)({[6-(trifluoromethyl)pyridin-3-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: isopropyl({[6-(trifluoromethyl)pyridin-3-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• Synonyms: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8526412
• LogD (pH = 7.4): 2.6018944
• Log P: 3.2173166
• Molar Refractivity: 100.4701 cm^3
• Polarizability: 32.863068 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -2.95
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5