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

• ChemBase ID: 481445
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H29N3O/c1-22(2,3)16-10-12-17(13-11-16)25-20-9-5-8-19(18(20)14-23-25)24-21(26)15-6-4-7-15/h10-15,19H,4-9H2,1-3H3,(H,24,26)
• InChIKey: ZLOAPDPMDCJTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.525906
• LogD (pH = 7.4): 4.525986
• Log P: 4.525987
• Molar Refractivity: 105.2163 cm^3
• Polarizability: 40.9476 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: 4.49
• LOG S: -6.27
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4