4-(3-{4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}propyl)morpholine

• ChemBase ID: 779848
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(c2cn(nc2)CC=C)nnn(c1)CCCN1CCOCC1
• Canonical SMILES: C=CCn1ncc(c1)c1nnn(c1)CCCN1CCOCC1
• InChI: InChI=1S/C15H22N6O/c1-2-4-20-12-14(11-16-20)15-13-21(18-17-15)6-3-5-19-7-9-22-10-8-19/h2,11-13H,1,3-10H2
• InChIKey: QVVAMBGQBFDPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}propyl)morpholine
• IUPAC Traditional name: 4-(3-{4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazol-1-yl}propyl)morpholine
• Synonyms: 4-{3-[4-(1-allyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]propyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8672301
• LogD (pH = 7.4): 0.74761784
• Log P: 1.0725194
• Molar Refractivity: 108.1077 cm^3
• Polarizability: 33.612312 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -1.98
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 7