2-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase ID: 726204
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc3c(OCO3)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N3O3/c1-15-5-3-7-20(16(15)2)27-21-8-4-6-19(18(21)13-25-27)26-24(28)12-17-9-10-22-23(11-17)30-14-29-22/h3,5,7,9-11,13,19H,4,6,8,12,14H2,1-2H3,(H,26,28)
• InChIKey: XZCSOLBXWSHKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2409015
• LogD (pH = 7.4): 4.240981
• Log P: 4.240982
• Molar Refractivity: 115.1214 cm^3
• Polarizability: 44.432423 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.03
• LOG S: -5.9
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4