N-{[1-benzyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine

• ChemBase ID: 496772
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c(nn(c1CNC1CC1)Cc1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)CNC1CC1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-2-4-13(5-3-1)11-21-16(10-18-15-6-7-15)19-17(20-21)14-8-9-22-12-14/h1-5,14-15,18H,6-12H2
• InChIKey: OFGLYMYGQIAHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-benzyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}cyclopropanamine
• Synonyms: N-{[1-benzyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24386448
• LogD (pH = 7.4): 1.8002107
• Log P: 2.0671444
• Molar Refractivity: 97.1544 cm^3
• Polarizability: 33.017868 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -1.32
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6