{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 420607
• Molecular Formular: C20H21N7S
• Molecular Mass: 391.49264
• Monoisotopic Mass: 391.15791471
• SMILES: c1(n(nnn1)C)SCCNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1nnnc1SCCNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H21N7S/c1-27-20(24-25-26-27)28-12-11-21-13-18-14-22-23-19(18)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,21H,11-13H2,1H3,(H,22,23)
• InChIKey: WLRXRWAAXJYNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: {2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7047636
• LogD (pH = 7.4): 2.1649585
• Log P: 3.7500482
• Molar Refractivity: 126.8948 cm^3
• Polarizability: 45.6185 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.54
• LOG S: -4.79
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 8