{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase ID: 539710
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1oncc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1ccno1)C)c1ccccc1
• InChI: InChI=1S/C22H21FN4O2/c1-26(15-19-10-11-24-29-19)13-16-14-27(17-6-4-3-5-7-17)25-22(16)20-9-8-18(28-2)12-21(20)23/h3-12,14H,13,15H2,1-2H3
• InChIKey: VVOLTWWGDFGJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC Traditional name: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• Synonyms: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 3.81
• LOG S: -3.98
• Polar Surface Area: 56.32 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1201062
• LogD (pH = 7.4): 3.7200098
• Log P: 4.027587
• Molar Refractivity: 110.3383 cm^3
• Polarizability: 43.14584 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7