{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(1-methoxybutan-2-yl)amine

• ChemBase ID: 485706
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNC(COC)CC)c1ccc(cc1)OC
• Canonical SMILES: COCC(NCc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C22H26FN3O2/c1-4-19(15-27-2)24-13-17-14-26(20-8-10-21(28-3)11-9-20)25-22(17)16-6-5-7-18(23)12-16/h5-12,14,19,24H,4,13,15H2,1-3H3
• InChIKey: MQRVZQONLUTKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4209794
• LogD (pH = 7.4): 2.7566528
• Log P: 4.5276413
• Molar Refractivity: 109.0978 cm^3
• Polarizability: 43.796375 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.63
• LOG S: -4.8
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6