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

• ChemBase ID: 393912
• Molecular Formular: C23H23F2N5
• Molecular Mass: 407.4590264
• Monoisotopic Mass: 407.1921522
• SMILES: n1(nc(c(c1)CNCCCn1nccc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCCn1cccn1
• InChI: InChI=1S/C23H23F2N5/c1-17-6-2-3-7-20(17)23-18(15-26-10-4-12-29-13-5-11-27-29)16-30(28-23)22-9-8-19(24)14-21(22)25/h2-3,5-9,11,13-14,16,26H,4,10,12,15H2,1H3
• InChIKey: CPPHRUVIYIAXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5524412
• LogD (pH = 7.4): 2.5692427
• Log P: 4.738855
• Molar Refractivity: 125.7637 cm^3
• Polarizability: 44.631927 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.71
• LOG S: -6.41
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8