{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amine

• ChemBase ID: 480759
• Molecular Formular: C22H19F2N3S
• Molecular Mass: 395.4681664
• Monoisotopic Mass: 395.12677506
• SMILES: n1(nc(c(c1)CNCc1sccc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCc1cccs1
• InChI: InChI=1S/C22H19F2N3S/c1-15-5-2-3-7-19(15)22-16(12-25-13-18-6-4-10-28-18)14-27(26-22)21-9-8-17(23)11-20(21)24/h2-11,14,25H,12-13H2,1H3
• InChIKey: VDTKDTFLSJTAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amine
• Synonyms: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Log P: 6.0866685
• Molar Refractivity: 109.4084 cm^3
• Polarizability: 42.868614 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.253858
• LogD (pH = 7.4): 4.9135666

供应商提供(Chembridge)

• Log P: 4.92
• LOG S: -6.43
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1