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

• ChemBase ID: 649939
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCn1c(ncc1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C24H31N5O/c1-17-25-13-15-28(17)14-12-23(30)27-21-6-5-7-22-20(21)16-26-29(22)19-10-8-18(9-11-19)24(2,3)4/h8-11,13,15-16,21H,5-7,12,14H2,1-4H3,(H,27,30)
• InChIKey: UBNWVXFIVRIXFT-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-methyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methylimidazol-1-yl)propanamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.125317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4289296
• LogD (pH = 7.4): 3.1977649
• Log P: 3.4414806
• Molar Refractivity: 119.7066 cm^3
• Polarizability: 46.155148 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.9
• LOG S: -6.97
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6