3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase ID: 462964
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCn1c(ncc1)CC)(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C24H31N5O2/c1-5-22-25-11-13-28(22)12-10-23(30)27-20-14-24(2,3)15-21-19(20)16-26-29(21)17-6-8-18(31-4)9-7-17/h6-9,11,13,16,20H,5,10,12,14-15H2,1-4H3,(H,27,30)
• InChIKey: XOIJRANIXLJEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.032324
• LogD (pH = 7.4): 2.829414
• Log P: 3.026355
• Molar Refractivity: 121.1545 cm^3
• Polarizability: 46.902588 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.89
• LOG S: -6.13
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5