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

• ChemBase ID: 640558
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H26N4O/c1-23(2,3)17-7-9-18(10-8-17)27-21-6-4-5-20(19(21)15-25-27)26-22(28)16-11-13-24-14-12-16/h7-15,20H,4-6H2,1-3H3,(H,26,28)
• InChIKey: UQFJAGAHVLBIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-4-carboxamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9349868
• LogD (pH = 7.4): 3.9380844
• Log P: 3.9381242
• Molar Refractivity: 111.7297 cm^3
• Polarizability: 42.78407 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -6.51
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4