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

• ChemBase ID: 597172
• Molecular Formular: C19H19FN6O
• Molecular Mass: 366.3921632
• Monoisotopic Mass: 366.16043748
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C19H19FN6O/c1-11-7-17-21-13(9-18(27)26(17)24-11)10-25-6-2-3-16(25)19-22-14-5-4-12(20)8-15(14)23-19/h4-5,7-9,16,21H,2-3,6,10H2,1H3,(H,22,23)
• InChIKey: VFWMRNDULVJKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.594063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1079782
• LogD (pH = 7.4): 1.913677
• Log P: 1.9451995
• Molar Refractivity: 100.8608 cm^3
• Polarizability: 38.21691 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -2.46
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3