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

• ChemBase ID: 522757
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(C1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN(C1CCOCC1)C)c1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O2/c1-26(20-10-12-29-13-11-20)15-18-16-27(21-6-8-22(28-2)9-7-21)25-23(18)17-4-3-5-19(24)14-17/h3-9,14,16,20H,10-13,15H2,1-2H3
• InChIKey: GBGWEVIXWLGZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6153174
• LogD (pH = 7.4): 1.9581344
• Log P: 3.9797535
• Molar Refractivity: 112.8817 cm^3
• Polarizability: 44.90667 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -3.98
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5