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

• ChemBase ID: 411686
• Molecular Formular: C23H20FN5O
• Molecular Mass: 401.4362032
• Monoisotopic Mass: 401.16518851
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(n3cncc3)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H20FN5O/c24-19-4-1-2-6-22(19)29-21-7-3-5-20(18(21)14-26-29)27-23(30)16-8-10-17(11-9-16)28-13-12-25-15-28/h1-2,4,6,8-15,20H,3,5,7H2,(H,27,30)
• InChIKey: CYBIHFZWDJGKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0411925
• LogD (pH = 7.4): 3.484057
• Log P: 3.5166068
• Molar Refractivity: 123.3855 cm^3
• Polarizability: 43.126575 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: 3.92
• LOG S: -6.88
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4