N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-acetamidobenzamide

• ChemBase ID: 385232
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H30N4O2/c1-17(31)28-20-8-5-7-18(15-20)25(32)29-23-9-6-10-24-22(23)16-27-30(24)21-13-11-19(12-14-21)26(2,3)4/h5,7-8,11-16,23H,6,9-10H2,1-4H3,(H,28,31)(H,29,32)
• InChIKey: ITOPTOBYTMXCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-acetamidobenzamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-acetamidobenzamide
• Synonyms: 3-(acetylamino)-N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.393426
• LogD (pH = 7.4): 4.393506
• Log P: 4.393507
• Molar Refractivity: 128.7496 cm^3
• Polarizability: 48.553368 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.76
• LOG S: -7.61
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5