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

• ChemBase ID: 512536
• Molecular Formular: C24H26N6O2
• Molecular Mass: 430.50224
• Monoisotopic Mass: 430.2117241
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)Cn1nc2c(n1)cccc2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C24H26N6O2/c1-24(2)12-21(26-23(31)15-29-27-19-6-4-5-7-20(19)28-29)18-14-25-30(22(18)13-24)16-8-10-17(32-3)11-9-16/h4-11,14,21H,12-13,15H2,1-3H3,(H,26,31)
• InChIKey: AGJZXCMVLXIEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.308868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3737967
• LogD (pH = 7.4): 3.3738716
• Log P: 3.373873
• Molar Refractivity: 133.0742 cm^3
• Polarizability: 48.083294 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.6
• LOG S: -6.02
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 4