N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 586247
• Molecular Formular: C17H17FN6O
• Molecular Mass: 340.3548832
• Monoisotopic Mass: 340.14478741
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H17FN6O/c1-23-7-8-24-17(23)12(10-20-24)16(25)19-6-2-3-15-21-13-5-4-11(18)9-14(13)22-15/h4-5,7-10H,2-3,6H2,1H3,(H,19,25)(H,21,22)
• InChIKey: NTJMIHSFEFENQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.891876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6708316
• LogD (pH = 7.4): 1.9077635
• Log P: 1.9119318
• Molar Refractivity: 101.1473 cm^3
• Polarizability: 34.697174 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -4.29
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 5