{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase ID: 399267
• Molecular Formular: C22H21F2N5
• Molecular Mass: 393.4324464
• Monoisotopic Mass: 393.17650214
• SMILES: n1(c(c(cn1)C(NCc1ccc(n2nccc2)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H21F2N5/c1-15(25-13-17-4-7-19(8-5-17)28-11-3-10-26-28)20-14-27-29(16(20)2)22-9-6-18(23)12-21(22)24/h3-12,14-15,25H,13H2,1-2H3
• InChIKey: ONZHWJJNFCAWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-(pyrazol-1-yl)phenyl]methyl})amine
• Synonyms: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4379125
• LogD (pH = 7.4): 3.0625834
• Log P: 4.329245
• Molar Refractivity: 110.6433 cm^3
• Polarizability: 42.186634 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.86
• LOG S: -6.44
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6