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

• ChemBase ID: 539022
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(c2nnn(c2)CCCN2C(=O)CCC2)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1nnn(c1)CCCN1CCCC1=O)C
• InChI: InChI=1S/C16H22N6O/c1-3-7-21-11-14(13(2)18-21)15-12-22(19-17-15)10-5-9-20-8-4-6-16(20)23/h3,11-12H,1,4-10H2,2H3
• InChIKey: ISUUMXFQYVXVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.7912 cm^3
• Polarizability: 34.44406 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8760387
• LogD (pH = 7.4): 0.8762842
• Log P: 0.87628734

供应商提供(Chembridge)

• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -2.11