{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine

• ChemBase ID: 582573
• Molecular Formular: C17H20FN5OS
• Molecular Mass: 361.4370032
• Monoisotopic Mass: 361.13725951
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCCSc1n(ccn1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCCSc1nccn1C
• InChI: InChI=1S/C17H20FN5OS/c1-23-7-5-20-17(23)25-8-6-19-10-12-11-21-22-16(12)14-4-3-13(24-2)9-15(14)18/h3-5,7,9,11,19H,6,8,10H2,1-2H3,(H,21,22)
• InChIKey: SHOYQQLHDYFTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine
• IUPAC Traditional name: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl})amine
• Synonyms: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3845608
• LogD (pH = 7.4): 1.1003599
• Log P: 2.8135936
• Molar Refractivity: 98.8131 cm^3
• Polarizability: 38.54074 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -3.84
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7