8-[5-(5-methylpyrazin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase ID: 440081
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: n1(c(nc(n1)C(C)C)c1ncc(nc1)C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1cnc(cn1)c1nc(nn1c1cccc2c1nccc2)C(C)C
• InChI: InChI=1S/C19H18N6/c1-12(2)18-23-19(15-11-21-13(3)10-22-15)25(24-18)16-8-4-6-14-7-5-9-20-17(14)16/h4-12H,1-3H3
• InChIKey: KQXAVJJYGUDEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(5-methylpyrazin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-[3-isopropyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-1-yl]quinoline
• Synonyms: 8-[3-isopropyl-5-(5-methylpyrazin-2-yl)-1H-1,2,4-triazol-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.346023
• LogD (pH = 7.4): 3.348201
• Log P: 3.348229
• Molar Refractivity: 106.3482 cm^3
• Polarizability: 38.89644 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.24
• LOG S: -4.38
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5