N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 677034
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H25N5O/c1-16-9-10-20(13-17(16)2)30-23-8-4-7-22(21(23)15-28-30)29-25(31)19-6-3-5-18(14-19)24-26-11-12-27-24/h3,5-6,9-15,22H,4,7-8H2,1-2H3,(H,26,27)(H,29,31)
• InChIKey: IJSBQHGTHDXYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 4.65
• LOG S: -7.55

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.621691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8794234
• LogD (pH = 7.4): 4.515371
• Log P: 4.5438833
• Molar Refractivity: 133.3595 cm^3
• Polarizability: 47.010033 Å^3
• Polar Surface Area: 75.6 Å^2