N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide

• ChemBase ID: 557858
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: n1(c2c(cn1)C(NC(=O)C1CCC1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCC1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C18H20FN3O/c19-14-7-1-2-9-17(14)22-16-10-4-8-15(13(16)11-20-22)21-18(23)12-5-3-6-12/h1-2,7,9,11-12,15H,3-6,8,10H2,(H,21,23)
• InChIKey: PNEBVNYPSAMCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclobutanecarboxamide
• Synonyms: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1235566
• LogD (pH = 7.4): 3.1236317
• Log P: 3.1236327
• Molar Refractivity: 86.7668 cm^3
• Polarizability: 33.308548 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.98
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3