N-butyl-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase ID: 552096
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)NCCCC)c1c(F)cccc1
• Canonical SMILES: CCCCNC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c1-2-3-9-19-17(23)22-10-8-15-13(11-22)16(21-20-15)12-6-4-5-7-14(12)18/h4-7H,2-3,8-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: BWSGAJNWIHURRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-butyl-3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• Synonyms: N-butyl-3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.316445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5666828
• LogD (pH = 7.4): 2.5667152
• Log P: 2.5667162
• Molar Refractivity: 88.2844 cm^3
• Polarizability: 34.08379 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.14
• LOG S: -5.16
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2