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

• ChemBase ID: 356019
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCn1nc(cc1C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C24H31N5O2/c1-16-12-17(2)28(27-16)11-10-23(30)26-21-13-24(3,4)14-22-20(21)15-25-29(22)18-6-8-19(31-5)9-7-18/h6-9,12,15,21H,10-11,13-14H2,1-5H3,(H,26,30)
• InChIKey: OOTMEMBMUIJPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.853233
• LogD (pH = 7.4): 2.8563008
• Log P: 2.85634
• Molar Refractivity: 132.88 cm^3
• Polarizability: 46.815193 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.04
• LOG S: -6.87
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5