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

• ChemBase ID: 591429
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(nnn(c1)CCCN1C(=O)CCC1)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nnn(c1)CCCN1CCCC1=O
• InChI: InChI=1S/C20H22N6O/c1-15-5-2-6-16(11-15)20-21-12-17(13-22-20)18-14-26(24-23-18)10-4-9-25-8-3-7-19(25)27/h2,5-6,11-14H,3-4,7-10H2,1H3
• InChIKey: LXHGUXPANFIVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.349346
• LogD (pH = 7.4): 2.3493545
• Log P: 2.3493547
• Molar Refractivity: 125.2502 cm^3
• Polarizability: 40.84912 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -3.41
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6