5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 842407
• Molecular Formular: C17H16FN7O
• Molecular Mass: 353.3536432
• Monoisotopic Mass: 353.14003639
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C17H16FN7O/c18-10-3-4-12-13(6-10)23-16(22-12)14-2-1-5-24(14)8-11-7-15(26)25-17(21-11)19-9-20-25/h3-4,6-7,9,14H,1-2,5,8H2,(H,22,23)(H,19,20,21)
• InChIKey: YQFJMHPIJHZZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.383139
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0263946
• LogD (pH = 7.4): 1.7004832
• Log P: 1.7222686
• Molar Refractivity: 95.6634 cm^3
• Polarizability: 35.60196 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -2.25
• Polar Surface Area: 94.97 Å^2
• Rotatable Bonds: 3