2-{4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 468251
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(c2cn(nc2)CC=C)nnn(c1)CC(=O)N1CCCC1
• Canonical SMILES: C=CCn1ncc(c1)c1nnn(c1)CC(=O)N1CCCC1
• InChI: InChI=1S/C14H18N6O/c1-2-5-19-9-12(8-15-19)13-10-20(17-16-13)11-14(21)18-6-3-4-7-18/h2,8-10H,1,3-7,11H2
• InChIKey: VDUIEUYACFVYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazol-1-yl}-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 4-(1-allyl-1H-pyrazol-4-yl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7365797
• LogD (pH = 7.4): 0.7366056
• Log P: 0.7366059
• Molar Refractivity: 101.3899 cm^3
• Polarizability: 30.842323 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -1.66
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5