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

• ChemBase ID: 345682
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: c1(nnn(c1)CCN1CCOCC1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C12H18N6O/c1-16-3-2-13-12(16)11-10-18(15-14-11)5-4-17-6-8-19-9-7-17/h2-3,10H,4-9H2,1H3
• InChIKey: CCKDHEINNOXXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1154265
• LogD (pH = 7.4): 0.22164264
• Log P: 0.3362007
• Molar Refractivity: 92.9931 cm^3
• Polarizability: 27.591413 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -1.35
• LOG S: -0.26