[2-(dimethylamino)ethyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 729890
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: n1(nc(c(c1)CN(CCN(C)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(CCN(C)C)C)c1ccccc1F
• InChI: InChI=1S/C22H27FN4O/c1-25(2)13-14-26(3)15-18-16-27(21-8-6-5-7-20(21)23)24-22(18)17-9-11-19(28-4)12-10-17/h5-12,16H,13-15H2,1-4H3
• InChIKey: RLUHADKIJIKOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: [2-(dimethylamino)ethyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• Synonyms: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N',N'-trimethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5873941
• LogD (pH = 7.4): 2.184492
• Log P: 4.037212
• Molar Refractivity: 112.4253 cm^3
• Polarizability: 44.656887 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -4.76
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8