8-[3-(propan-2-yl)-5-[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase ID: 392226
• Molecular Formular: C21H18N8
• Molecular Mass: 382.42122
• Monoisotopic Mass: 382.16544262
• SMILES: n1(c(nc(n1)C(C)C)c1nc(n2cnnc2)ccc1)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nn(c(n1)c1cccc(n1)n1cnnc1)c1cccc2c1nccc2)C
• InChI: InChI=1S/C21H18N8/c1-14(2)20-26-21(16-8-4-10-18(25-16)28-12-23-24-13-28)29(27-20)17-9-3-6-15-7-5-11-22-19(15)17/h3-14H,1-2H3
• InChIKey: QDTCSIZERBIZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(propan-2-yl)-5-[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-{3-isopropyl-5-[6-(1,2,4-triazol-4-yl)pyridin-2-yl]-1,2,4-triazol-1-yl}quinoline
• Synonyms: 8-{3-isopropyl-5-[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5951662
• LogD (pH = 7.4): 3.5974443
• Log P: 3.5974734
• Molar Refractivity: 132.3917 cm^3
• Polarizability: 43.529713 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.24
• LOG S: -3.9
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 4