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

• ChemBase ID: 518651
• Molecular Formular: C22H23FN6OS
• Molecular Mass: 438.5210232
• Monoisotopic Mass: 438.16380861
• SMILES: n1c(c(cn1c1ccccc1)CNCCSc1n(cnn1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCSc1nncn1C)c1ccccc1
• InChI: InChI=1S/C22H23FN6OS/c1-28-15-25-26-22(28)31-11-10-24-13-16-14-29(17-6-4-3-5-7-17)27-21(16)19-9-8-18(30-2)12-20(19)23/h3-9,12,14-15,24H,10-11,13H2,1-2H3
• InChIKey: MHXCCDWIJXIBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58087826
• LogD (pH = 7.4): 2.026928
• Log P: 3.6347766
• Molar Refractivity: 123.7036 cm^3
• Polarizability: 47.934193 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.93
• LOG S: -6.01
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 8