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

• ChemBase ID: 831187
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H25N3O2/c1-22(2,3)15-9-11-16(12-10-15)25-19-7-4-6-18(17(19)14-23-25)24-21(26)20-8-5-13-27-20/h5,8-14,18H,4,6-7H2,1-3H3,(H,24,26)
• InChIKey: VDHGQTFGMGQSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2159624
• LogD (pH = 7.4): 4.216042
• Log P: 4.2160435
• Molar Refractivity: 106.2775 cm^3
• Polarizability: 40.54175 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.63
• LOG S: -6.42
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4