N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine

• ChemBase ID: 313774
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-5-3-8-22(13-17)27-16-19(15-26(2)21-9-11-28-12-10-21)23(25-27)18-6-4-7-20(24)14-18/h3-8,13-14,16,21H,9-12,15H2,1-2H3
• InChIKey: ISANHRCSORVIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC Traditional name: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• Synonyms: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2864116
• LogD (pH = 7.4): 2.6292326
• Log P: 4.650846
• Molar Refractivity: 111.4597 cm^3
• Polarizability: 44.177395 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.14
• LOG S: -4.8
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5