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

• ChemBase ID: 532890
• Molecular Formular: C17H18N8
• Molecular Mass: 334.37842
• Monoisotopic Mass: 334.16544262
• SMILES: n1(nc(nc1CCn1nnnc1)C(C)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nn(c(n1)CCn1cnnn1)c1cccc2c1nccc2)C
• InChI: InChI=1S/C17H18N8/c1-12(2)17-20-15(8-10-24-11-19-22-23-24)25(21-17)14-7-3-5-13-6-4-9-18-16(13)14/h3-7,9,11-12H,8,10H2,1-2H3
• InChIKey: CZLCRXUCWGEQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.57083
• LogD (pH = 7.4): 2.573247
• Log P: 2.5732777
• Molar Refractivity: 107.4565 cm^3
• Polarizability: 36.765347 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.36
• LOG S: -3.65
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5