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

• ChemBase ID: 826256
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1ncccc1O
• Canonical SMILES: O=C(c1ncccc1O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H22N4O2/c1-13-8-9-15(11-14(13)2)25-18-6-3-5-17(16(18)12-23-25)24-21(27)20-19(26)7-4-10-22-20/h4,7-12,17,26H,3,5-6H2,1-2H3,(H,24,27)
• InChIKey: BKZLZCIHZFKTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5356183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.148168
• LogD (pH = 7.4): 3.9206862
• Log P: 4.152196
• Molar Refractivity: 104.7551 cm^3
• Polarizability: 39.625877 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.38
• LOG S: -5.58
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3