1-benzyl-5-[(2S)-1-methylpyrrolidin-2-yl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 843411
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nc(nn1Cc1ccccc1)C1CCOCC1)[C@H]1N(CCC1)C
• Canonical SMILES: CN1CCC[C@H]1c1nc(nn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C19H26N4O/c1-22-11-5-8-17(22)19-20-18(16-9-12-24-13-10-16)21-23(19)14-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t17-/m0/s1
• InChIKey: UAPWEJURIAPBHO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-[(2S)-1-methylpyrrolidin-2-yl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-5-[(2S)-1-methylpyrrolidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazole
• Synonyms: 1-benzyl-5-[(2S)-1-methylpyrrolidin-2-yl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4348829
• LogD (pH = 7.4): 2.7405286
• Log P: 2.863401
• Molar Refractivity: 107.2792 cm^3
• Polarizability: 36.701992 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -2.06
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4