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

• ChemBase ID: 607459
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(nc(nc1CCCN1C(=O)CCC1)c1ccncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCCN1CCCC1=O)c1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-28-18-7-3-2-6-17(18)26-19(8-4-14-25-15-5-9-20(25)27)23-21(24-26)16-10-12-22-13-11-16/h2-3,6-7,10-13H,4-5,8-9,14-15H2,1H3
• InChIKey: NFNYWJUMIQOUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3066938
• LogD (pH = 7.4): 2.3077805
• Log P: 2.3077943
• Molar Refractivity: 117.8018 cm^3
• Polarizability: 41.79325 Å^3
• Polar Surface Area: 73.14 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: 2.59
• LOG S: -4.16
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7