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

• ChemBase ID: 846401
• Molecular Formular: C22H22FN5O
• Molecular Mass: 391.4413832
• Monoisotopic Mass: 391.18083857
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1cn(nc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCc1cnn(c1)C
• InChI: InChI=1S/C22H22FN5O/c1-27-14-16(12-25-27)11-24-13-18-15-28(20-6-8-21(29-2)9-7-20)26-22(18)17-4-3-5-19(23)10-17/h3-10,12,14-15,24H,11,13H2,1-2H3
• InChIKey: ZGFPYIRKSSKKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0535988
• LogD (pH = 7.4): 2.7534986
• Log P: 3.7878528
• Molar Refractivity: 122.6275 cm^3
• Polarizability: 43.89266 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -5.11
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6