N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-2-ynamide

• ChemBase ID: 830323
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)C#CC
• Canonical SMILES: CC#CC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H25N3O/c1-5-7-20(25)23-18-8-6-9-19-17(18)14-22-24(19)16-12-10-15(11-13-16)21(2,3)4/h10-14,18H,6,8-9H2,1-4H3,(H,23,25)
• InChIKey: PXMWAPALMZYQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-2-ynamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-butynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.543287
• LogD (pH = 7.4): 4.5433664
• Log P: 4.543368
• Molar Refractivity: 101.8572 cm^3
• Polarizability: 38.735237 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -6.68
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4