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

• ChemBase ID: 547024
• Molecular Formular: C23H20FN5O
• Molecular Mass: 401.4362032
• Monoisotopic Mass: 401.16518851
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(n3nccc3)cccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H20FN5O/c24-18-8-2-4-11-22(18)29-21-12-5-9-19(17(21)15-26-29)27-23(30)16-7-1-3-10-20(16)28-14-6-13-25-28/h1-4,6-8,10-11,13-15,19H,5,9,12H2,(H,27,30)
• InChIKey: URWMXTHLICVOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8391285
• LogD (pH = 7.4): 3.8392591
• Log P: 3.8392608
• Molar Refractivity: 113.7988 cm^3
• Polarizability: 43.123337 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.55
• LOG S: -6.93
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4