1-{4-[1-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}pyrrolidin-2-one

• ChemBase ID: 497222
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: n1c(n(nc1c1ccncc1)C)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)c1nc(nn1C)c1ccncc1
• InChI: InChI=1S/C18H17N5O/c1-22-18(20-17(21-22)13-8-10-19-11-9-13)14-4-6-15(7-5-14)23-12-2-3-16(23)24/h4-11H,2-3,12H2,1H3
• InChIKey: FYBCFMQXQNGCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[2-methyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]phenyl}pyrrolidin-2-one
• Synonyms: 1-[4-(1-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1967564
• LogD (pH = 7.4): 2.1978998
• Log P: 2.1979146
• Molar Refractivity: 123.3655 cm^3
• Polarizability: 35.4951 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.44
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3