N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 767126
• Molecular Formular: C17H15FN6O
• Molecular Mass: 338.3390032
• Monoisotopic Mass: 338.12913735
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C17H15FN6O/c1-10-6-19-16-12(7-20-24(16)8-10)17(25)23(2)9-15-21-13-4-3-11(18)5-14(13)22-15/h3-8H,9H2,1-2H3,(H,21,22)
• InChIKey: UZRVKDVGTLAYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.068995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5412666
• LogD (pH = 7.4): 1.6886241
• Log P: 1.6909862
• Molar Refractivity: 100.7531 cm^3
• Polarizability: 34.263023 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -4.46
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3