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

• ChemBase ID: 598756
• Molecular Formular: C22H24N6S
• Molecular Mass: 404.53116
• Monoisotopic Mass: 404.1783158
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCSc1[nH]nnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCSc1cnn[nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N6S/c1-16-6-8-20(9-7-16)28-15-19(13-23-10-11-29-21-14-24-27-25-21)22(26-28)18-5-3-4-17(2)12-18/h3-9,12,14-15,23H,10-11,13H2,1-2H3,(H,24,25,27)
• InChIKey: QSVSPXCQHMAPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3739634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8823166
• LogD (pH = 7.4): 3.1463826
• Log P: 3.3335266
• Molar Refractivity: 120.8631 cm^3
• Polarizability: 47.56903 Å^3
• Polar Surface Area: 71.42 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: 4.64
• LOG S: -6.21
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8