N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase ID: 433850
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CSc1ncccc1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CSc1ccccn1
• InChI: InChI=1S/C23H26N4O2S/c1-23(2)12-19(26-21(28)15-30-22-6-4-5-11-24-22)18-14-25-27(20(18)13-23)16-7-9-17(29-3)10-8-16/h4-11,14,19H,12-13,15H2,1-3H3,(H,26,28)
• InChIKey: QFDFLRFLBISHKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(pyridin-2-ylsulfanyl)acetamide
• Synonyms: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-pyridinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.581836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5512803
• LogD (pH = 7.4): 3.5541668
• Log P: 3.554204
• Molar Refractivity: 120.5991 cm^3
• Polarizability: 46.806328 Å^3
• Polar Surface Area: 69.04 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: 4.3
• LOG S: -6.35
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5