N-{1-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl}aniline

• ChemBase ID: 848549
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: n1(c(nc(n1)C)C(Nc1ccccc1)CC)c1ncccc1
• Canonical SMILES: CCC(c1nc(nn1c1ccccn1)C)Nc1ccccc1
• InChI: InChI=1S/C17H19N5/c1-3-15(20-14-9-5-4-6-10-14)17-19-13(2)21-22(17)16-11-7-8-12-18-16/h4-12,15,20H,3H2,1-2H3
• InChIKey: VATOBHBMJVAYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl}aniline
• IUPAC Traditional name: N-{1-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]propyl}aniline
• Synonyms: N-[1-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.605047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6952176
• LogD (pH = 7.4): 3.695876
• Log P: 3.6958845
• Molar Refractivity: 89.5261 cm^3
• Polarizability: 32.978626 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.36
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5