{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 550785
• Molecular Formular: C23H22FN3OS
• Molecular Mass: 407.5036832
• Monoisotopic Mass: 407.14676156
• SMILES: n1(nc(c(c1)CNCc1sc(cc1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCc1ccc(s1)C)c1ccccc1F
• InChI: InChI=1S/C23H22FN3OS/c1-16-7-12-20(29-16)14-25-13-18-15-27(22-6-4-3-5-21(22)24)26-23(18)17-8-10-19(28-2)11-9-17/h3-12,15,25H,13-14H2,1-2H3
• InChIKey: PLLOFZVVJMPNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine
• Synonyms: 1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-thienyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0205352
• LogD (pH = 7.4): 4.640282
• Log P: 5.918735
• Molar Refractivity: 115.6703 cm^3
• Polarizability: 45.744934 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.97
• LOG S: -6.17
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6