[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 471191
• Molecular Formular: C25H28FN5O
• Molecular Mass: 433.5211232
• Monoisotopic Mass: 433.22778876
• SMILES: n1(nc(c(c1)CN(Cc1c(nn(c1)C)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1cn(nc1C)C)C)c1ccccc1C
• InChI: InChI=1S/C25H28FN5O/c1-17-8-6-7-9-23(17)31-16-21(14-29(3)13-20-15-30(4)27-18(20)2)25(28-31)19-10-11-24(32-5)22(26)12-19/h6-12,15-16H,13-14H2,1-5H3
• InChIKey: ZVNHZZVJASZKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: [(1,3-dimethylpyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})methylamine
• Synonyms: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.519154
• LogD (pH = 7.4): 4.254514
• Log P: 4.815692
• Molar Refractivity: 137.5549 cm^3
• Polarizability: 49.265675 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.46
• LOG S: -5.12
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 6