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

• ChemBase ID: 821147
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(nc(nn1CCCC)Cn1ncnc1)CN1C(=O)CCC1
• Canonical SMILES: CCCCn1nc(nc1CN1CCCC1=O)Cn1cncn1
• InChI: InChI=1S/C14H21N7O/c1-2-3-7-21-13(9-19-6-4-5-14(19)22)17-12(18-21)8-20-11-15-10-16-20/h10-11H,2-9H2,1H3
• InChIKey: KWTJQKVFHOORIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31172663
• LogD (pH = 7.4): 0.31194615
• Log P: 0.31194896
• Molar Refractivity: 105.2461 cm^3
• Polarizability: 30.569874 Å^3
• Polar Surface Area: 81.73 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: -0.18
• LOG S: -2.57
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 7