{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase ID: 422696
• Molecular Formular: C20H24FN3OS
• Molecular Mass: 373.4874632
• Monoisotopic Mass: 373.16241162
• SMILES: n1(nc(c(c1)CN(CCOC)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: COCCN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)C
• InChI: InChI=1S/C20H24FN3OS/c1-14-11-17(15(2)26-14)20-16(12-23(3)9-10-25-4)13-24(22-20)19-8-6-5-7-18(19)21/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: AFYMEBDFAQSFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC Traditional name: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• Synonyms: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3797655
• LogD (pH = 7.4): 4.140649
• Log P: 5.201427
• Molar Refractivity: 106.2049 cm^3
• Polarizability: 41.615208 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.64
• LOG S: -4.72
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6