N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 395258
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCN1C(=O)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCN1CCCC1=O
• InChI: InChI=1S/C24H32N4O2/c1-24(2,3)17-9-11-18(12-10-17)28-21-7-4-6-20(19(21)16-25-28)26-22(29)13-15-27-14-5-8-23(27)30/h9-12,16,20H,4-8,13-15H2,1-3H3,(H,26,29)
• InChIKey: VINMCECDGAJPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.173169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8839498
• LogD (pH = 7.4): 2.8840296
• Log P: 2.8840308
• Molar Refractivity: 118.511 cm^3
• Polarizability: 45.82307 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -5.22
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6