2-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyridin-4-amine

• ChemBase ID: 839419
• Molecular Formular: C20H18N6
• Molecular Mass: 342.39712
• Monoisotopic Mass: 342.15929461
• SMILES: n1(c(nc(n1)CCc1ccccc1)c1cc(N)ccn1)c1ncccc1
• Canonical SMILES: Nc1ccnc(c1)c1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C20H18N6/c21-16-11-13-22-17(14-16)20-24-18(10-9-15-6-2-1-3-7-15)25-26(20)19-8-4-5-12-23-19/h1-8,11-14H,9-10H2,(H2,21,22)
• InChIKey: NHSJFSKIUHEQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyridin-4-amine
• IUPAC Traditional name: 2-[5-(2-phenylethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine
• Synonyms: 2-[3-(2-phenylethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8494105
• LogD (pH = 7.4): 3.8792772
• Log P: 3.8796725
• Molar Refractivity: 112.9708 cm^3
• Polarizability: 38.606472 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -4.67
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5