[(2,4-difluoro-3-methoxyphenyl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 601407
• Molecular Formular: C18H25F2N3O
• Molecular Mass: 337.4074064
• Monoisotopic Mass: 337.19656888
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(c(c(cc1)F)OC)F)C(C)C
• Canonical SMILES: COc1c(F)ccc(c1F)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H25F2N3O/c1-11(2)23(10-15-12(3)21-22(5)13(15)4)9-14-7-8-16(19)18(24-6)17(14)20/h7-8,11H,9-10H2,1-6H3
• InChIKey: CUJAAHYTAZSDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-difluoro-3-methoxyphenyl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: [(2,4-difluoro-3-methoxyphenyl)methyl](isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• Synonyms: (2,4-difluoro-3-methoxybenzyl)isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6022124
• LogD (pH = 7.4): 3.0887685
• Log P: 3.299023
• Molar Refractivity: 103.9213 cm^3
• Polarizability: 34.604404 Å^3
• Polar Surface Area: 30.29 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: 3.13
• LOG S: -3.33
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6