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

• ChemBase ID: 673087
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(cc(nc1)O)O)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H22N4O3/c1-12-5-3-7-17(13(12)2)25-18-8-4-6-16(14(18)11-23-25)24-21(28)15-10-22-20(27)9-19(15)26/h3,5,7,9-11,16H,4,6,8H2,1-2H3,(H,24,28)(H2,22,26,27)
• InChIKey: AQACUTYUJKLHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.817716
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.056948
• LogD (pH = 7.4): 4.0413094
• Log P: 4.0572376
• Molar Refractivity: 107.4215 cm^3
• Polarizability: 40.23471 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.68
• LOG S: -3.39
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 3