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

• ChemBase ID: 555474
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: n1(nc(nc1CCCn1ncnc1)CC(C)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCCn1cncn1)c1cccc2c1nccc2)C
• InChI: InChI=1S/C20H23N7/c1-15(2)12-18-24-19(9-5-11-26-14-21-13-23-26)27(25-18)17-8-3-6-16-7-4-10-22-20(16)17/h3-4,6-8,10,13-15H,5,9,11-12H2,1-2H3
• InChIKey: XBSSTTASKRVTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2-methylpropyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-[3-(2-methylpropyl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-1-yl]quinoline
• Synonyms: 8-{3-isobutyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3094573
• LogD (pH = 7.4): 3.3122025
• Log P: 3.3122377
• Molar Refractivity: 117.3875 cm^3
• Polarizability: 41.326565 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.21
• LOG S: -4.58
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 7