N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 434693
• Molecular Formular: C12H10FN5O
• Molecular Mass: 259.2391032
• Monoisotopic Mass: 259.08693819
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)c1c[nH]nc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNC(=O)c1c[nH]nc1
• InChI: InChI=1S/C12H10FN5O/c13-8-1-2-9-10(3-8)18-11(17-9)6-14-12(19)7-4-15-16-5-7/h1-5H,6H2,(H,14,19)(H,15,16)(H,17,18)
• InChIKey: SBGIBHIUSVKGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.003461
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.45004877
• LogD (pH = 7.4): 0.5658841
• Log P: 0.57834584
• Molar Refractivity: 66.787 cm^3
• Polarizability: 25.420223 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.97
• LOG S: -1.92
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3