1-(2-{4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 774776
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(nnn(c1)CCN1C(=O)CCC1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: O=C1CCCN1CCn1nnc(c1)c1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-14-12-15(24-9-3-7-19-24)5-6-16(14)17-13-23(21-20-17)11-10-22-8-2-4-18(22)25/h3,5-7,9,12-13H,2,4,8,10-11H2,1H3
• InChIKey: YFFQAMAEXBSULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1250293
• LogD (pH = 7.4): 2.1250868
• Log P: 2.1250875
• Molar Refractivity: 106.6711 cm^3
• Polarizability: 37.581657 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: 1.42
• LOG S: -2.87
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5