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

• ChemBase ID: 339923
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: n1(c2c(cn1)C(NC(=O)C1CCC1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(C1CCC1)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H25N3O/c1-13-9-14(2)11-16(10-13)23-19-8-4-7-18(17(19)12-21-23)22-20(24)15-5-3-6-15/h9-12,15,18H,3-8H2,1-2H3,(H,22,24)
• InChIKey: HJPAZXOAIHJPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.555248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.007693
• LogD (pH = 7.4): 4.0077724
• Log P: 4.0077734
• Molar Refractivity: 96.6328 cm^3
• Polarizability: 37.183 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -5.83
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3