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

• ChemBase ID: 578503
• Molecular Formular: C22H22FN5
• Molecular Mass: 375.4419832
• Monoisotopic Mass: 375.18592395
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H22FN5/c1-26(14-17-8-10-19(11-9-17)28-13-5-12-24-28)15-18-16-27(2)25-22(18)20-6-3-4-7-21(20)23/h3-13,16H,14-15H2,1-2H3
• InChIKey: CLGHRPQBSBBETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC Traditional name: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• Synonyms: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3670493
• LogD (pH = 7.4): 3.0959346
• Log P: 4.328572
• Molar Refractivity: 121.459 cm^3
• Polarizability: 43.24633 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -4.67
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6