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

• ChemBase ID: 344116
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: n1(ncnc1)c1ccc(CN(C(c2ncccc2)C)C)cc1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H19N5/c1-14(17-5-3-4-10-19-17)21(2)11-15-6-8-16(9-7-15)22-13-18-12-20-22/h3-10,12-14H,11H2,1-2H3
• InChIKey: KELDDCWUZOXMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42862755
• LogD (pH = 7.4): 2.0862756
• Log P: 2.4709783
• Molar Refractivity: 88.5639 cm^3
• Polarizability: 34.127872 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -0.83
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5