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

• ChemBase ID: 669116
• Molecular Formular: C14H14FN5O
• Molecular Mass: 287.2922632
• Monoisotopic Mass: 287.11823831
• SMILES: n1c2c([nH]c1CCCNC(=O)c1c[nH]nc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1c[nH]nc1
• InChI: InChI=1S/C14H14FN5O/c15-10-3-4-11-12(6-10)20-13(19-11)2-1-5-16-14(21)9-7-17-18-8-9/h3-4,6-8H,1-2,5H2,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: BKZRBFQIZBYYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 3
• Log P: 1.41
• LOG S: -2.5

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.018478
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.86282253
• LogD (pH = 7.4): 1.0897022
• Log P: 1.1040198
• Molar Refractivity: 76.2414 cm^3
• Polarizability: 29.086374 Å^3
• Polar Surface Area: 86.46 Å^2