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

• ChemBase ID: 462049
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1(c2c(cn1)C(NC(=O)C(=O)CCC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCCC(=O)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C20H25N3O2/c1-4-7-19(24)20(25)22-16-9-6-11-18-15(16)12-21-23(18)17-10-5-8-13(2)14(17)3/h5,8,10,12,16H,4,6-7,9,11H2,1-3H3,(H,22,25)
• InChIKey: XYYAOOZWRAZAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.477029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2176523
• LogD (pH = 7.4): 4.2177286
• Log P: 4.217733
• Molar Refractivity: 99.2065 cm^3
• Polarizability: 37.97486 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -4.71
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5