5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 721605
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c(nn(c1CCn1c(ncc1)CC)Cc1cc(ccc1)C)C1COCC1
• Canonical SMILES: CCc1nccn1CCc1nc(nn1Cc1cccc(c1)C)C1COCC1
• InChI: InChI=1S/C21H27N5O/c1-3-19-22-9-11-25(19)10-7-20-23-21(18-8-12-27-15-18)24-26(20)14-17-6-4-5-16(2)13-17/h4-6,9,11,13,18H,3,7-8,10,12,14-15H2,1-2H3
• InChIKey: QYOHWOXDPWXQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
• Synonyms: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(3-methylbenzyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.381664
• LogD (pH = 7.4): 3.2583318
• Log P: 3.4603972
• Molar Refractivity: 117.9675 cm^3
• Polarizability: 40.15782 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.7
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 7