N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 544169
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-21(2,3)13-7-9-14(10-8-13)26-18-6-4-5-16(15(18)12-22-26)23-20(28)17-11-19(27)25-24-17/h7-12,16H,4-6H2,1-3H3,(H,23,28)(H2,24,25,27)
• InChIKey: LOWFKCCKYVIIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.1451632
• Log P: 2.3457649
• Molar Refractivity: 119.5193 cm^3
• Polarizability: 41.19401 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.9570684
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7753177

供应商提供(Chembridge)

• Log P: 2.86
• LOG S: -4.41
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3