{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 865880
• Molecular Formular: C17H19FN4OS
• Molecular Mass: 346.4223632
• Monoisotopic Mass: 346.12636047
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1nccs1
• InChI: InChI=1S/C17H19FN4OS/c1-23-8-7-22(12-16-19-6-9-24-16)11-14-10-20-21-17(14)13-2-4-15(18)5-3-13/h2-6,9-10H,7-8,11-12H2,1H3,(H,20,21)
• InChIKey: POIYNZGLVIEDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-(1,3-thiazol-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6769133
• LogD (pH = 7.4): 2.7408326
• Log P: 2.804061
• Molar Refractivity: 93.4602 cm^3
• Polarizability: 36.528008 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -2.62
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8