2-{[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine

• ChemBase ID: 722576
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: c1(nnn(c1)CC1OCCNC1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)CC1CNCCO1
• InChI: InChI=1S/C13H20N6O/c1-2-5-18-6-3-15-13(18)12-10-19(17-16-12)9-11-8-14-4-7-20-11/h3,6,10-11,14H,2,4-5,7-9H2,1H3
• InChIKey: WIQKSOXHXYADHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine
• IUPAC Traditional name: 2-{[4-(1-propylimidazol-2-yl)-1,2,3-triazol-1-yl]methyl}morpholine
• Synonyms: 2-{[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.95102
• LogD (pH = 7.4): -0.20226271
• Log P: 0.8922502
• Molar Refractivity: 96.6412 cm^3
• Polarizability: 29.428154 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.15
• LOG S: -0.54
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5