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

• ChemBase ID: 616450
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1ncc3c1cccc3)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H25N5O/c1-16-10-17(2)12-19(11-16)29-23-9-5-7-21(20(23)14-26-29)27-24(30)15-28-22-8-4-3-6-18(22)13-25-28/h3-4,6,8,10-14,21H,5,7,9,15H2,1-2H3,(H,27,30)
• InChIKey: RDRJKSGGODXHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.765962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9046295
• LogD (pH = 7.4): 3.90472
• Log P: 3.9047215
• Molar Refractivity: 129.3626 cm^3
• Polarizability: 46.315678 Å^3
• Polar Surface Area: 64.74 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: 4.42
• LOG S: -7.13
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4