methyl 4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate

• ChemBase ID: 664382
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H31N3O3/c1-23(2,3)16-11-13-17(14-12-16)26-20-8-5-7-19(18(20)15-24-26)25-21(27)9-6-10-22(28)29-4/h11-15,19H,5-10H2,1-4H3,(H,25,27)
• InChIKey: UYKBMYNNXOYNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate
• IUPAC Traditional name: methyl 4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}butanoate
• Synonyms: methyl 5-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7168667
• LogD (pH = 7.4): 3.7169466
• Log P: 3.7169476
• Molar Refractivity: 113.4795 cm^3
• Polarizability: 44.265648 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.33
• LOG S: -6.65
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7