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

• ChemBase ID: 601306
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CNC(=O)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CNC(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-12-7-8-15(9-13(12)2)23-18-6-4-5-17(16(18)10-21-23)22-19(25)11-20-14(3)24/h7-10,17H,4-6,11H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: FTVVKKUYTWIJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.889691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6780447
• LogD (pH = 7.4): 1.6781232
• Log P: 1.6781255
• Molar Refractivity: 97.4361 cm^3
• Polarizability: 37.267918 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -4.25
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4