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

• ChemBase ID: 354809
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: n1n(cc(n1)CN(Cc1c(n2nccc2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccccc1n1cccn1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-24(14-17-8-5-6-11-20(17)25-13-7-12-21-25)15-18-16-26(23-22-18)19-9-3-2-4-10-19/h2-13,16H,14-15H2,1H3
• InChIKey: MDNOUUCTTPKYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]{[2-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC Traditional name: methyl[(1-phenyl-1,2,3-triazol-4-yl)methyl]{[2-(pyrazol-1-yl)phenyl]methyl}amine
• Synonyms: N-methyl-1-(1-phenyl-1H-1,2,3-triazol-4-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1678267
• LogD (pH = 7.4): 3.4086413
• Log P: 3.5113487
• Molar Refractivity: 103.7715 cm^3
• Polarizability: 40.28762 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -3.55
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6