2-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]phenol

• ChemBase ID: 466656
• Molecular Formular: C20H16N4O
• Molecular Mass: 328.36724
• Monoisotopic Mass: 328.13241115
• SMILES: n1(c(nc(n1)C1CC1)c1c(O)cccc1)c1c2ncccc2ccc1
• Canonical SMILES: Oc1ccccc1c1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C20H16N4O/c25-17-9-2-1-7-15(17)20-22-19(14-10-11-14)23-24(20)16-8-3-5-13-6-4-12-21-18(13)16/h1-9,12,14,25H,10-11H2
• InChIKey: SEHSYJMQDKAXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]phenol
• IUPAC Traditional name: 2-[5-cyclopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]phenol
• Synonyms: 2-(3-cyclopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.930968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4756317
• LogD (pH = 7.4): 4.4654613
• Log P: 4.4780374
• Molar Refractivity: 106.6212 cm^3
• Polarizability: 38.8009 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -3.98
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3