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

• ChemBase ID: 567031
• Molecular Formular: C21H22N6OS
• Molecular Mass: 406.50398
• Monoisotopic Mass: 406.15758035
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCCSc1[nH]nnc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCCSc1cnn[nH]1)c1ccccc1
• InChI: InChI=1S/C21H22N6OS/c1-28-19-9-5-6-16(12-19)21-17(13-22-10-11-29-20-14-23-26-24-20)15-27(25-21)18-7-3-2-4-8-18/h2-9,12,14-15,22H,10-11,13H2,1H3,(H,23,24,26)
• InChIKey: HZHGFCLGUKSWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.373964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69786483
• LogD (pH = 7.4): 1.9619977
• Log P: 2.1491377
• Molar Refractivity: 117.2439 cm^3
• Polarizability: 46.529514 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.63
• LOG S: -4.99
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 8