2-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]quinoline

• ChemBase ID: 823996
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: n1(c(nc(n1)C(C)C)c1nc2c(cc1)cccc2)c1ncccc1
• Canonical SMILES: CC(c1nc(n(n1)c1ccccn1)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C19H17N5/c1-13(2)18-22-19(24(23-18)17-9-5-6-12-20-17)16-11-10-14-7-3-4-8-15(14)21-16/h3-13H,1-2H3
• InChIKey: YWOADSSPWARRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.007601
• LogD (pH = 7.4): 5.0076427
• Log P: 5.007643
• Molar Refractivity: 104.2271 cm^3
• Polarizability: 37.356724 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -4.65
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3