8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase ID: 560449
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(nc(n1)C1CCOCC1)[C@@H]1NCCC1)c1c2ncccc2ccc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)[C@H]1CCCN1)c1cccc2c1nccc2
• InChI: InChI=1S/C20H23N5O/c1-4-14-5-2-11-22-18(14)17(7-1)25-20(16-6-3-10-21-16)23-19(24-25)15-8-12-26-13-9-15/h1-2,4-5,7,11,15-16,21H,3,6,8-10,12-13H2/t16-/m1/s1
• InChIKey: WXUPTTPMSCTTSW-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline
• Synonyms: 8-[5-[(2R)-pyrrolidin-2-yl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43020737
• LogD (pH = 7.4): 1.237046
• Log P: 2.535396
• Molar Refractivity: 100.7515 cm^3
• Polarizability: 40.415848 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -2.09
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3