{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase ID: 841834
• Molecular Formular: C21H21FN6OS
• Molecular Mass: 424.4944432
• Monoisotopic Mass: 424.14815854
• SMILES: n1c(c(cn1c1ccccc1)CNCCSc1[nH]nnc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCSc1cnn[nH]1)c1ccccc1
• InChI: InChI=1S/C21H21FN6OS/c1-29-17-7-8-18(19(22)11-17)21-15(12-23-9-10-30-20-13-24-27-25-20)14-28(26-21)16-5-3-2-4-6-16/h2-8,11,13-14,23H,9-10,12H2,1H3,(H,24,25,27)
• InChIKey: RARREQHHENKQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC Traditional name: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amine
• Synonyms: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,3-triazol-5-ylthio)ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.21
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 3.87

JChem

• Molar Refractivity: 117.4603 cm^3
• Polarizability: 46.15468 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 7.3739705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84143275
• LogD (pH = 7.4): 2.106522
• Log P: 2.2936034