[(1-ethyl-1H-imidazol-2-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 370523
• Molecular Formular: C24H26FN5O
• Molecular Mass: 419.4945432
• Monoisotopic Mass: 419.2121387
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1nccn1CC)C)c1ccccc1
• InChI: InChI=1S/C24H26FN5O/c1-4-29-13-12-26-23(29)17-28(2)15-18-16-30(19-8-6-5-7-9-19)27-24(18)21-11-10-20(31-3)14-22(21)25/h5-14,16H,4,15,17H2,1-3H3
• InChIKey: QWVDJMDVHANWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-imidazol-2-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: [(1-ethylimidazol-2-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})methylamine
• Synonyms: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.110955
• LogD (pH = 7.4): 4.1918254
• Log P: 4.278221
• Molar Refractivity: 120.9459 cm^3
• Polarizability: 47.595264 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.2
• LOG S: -3.93
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 6