N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 715975
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: n1(c2c(C(NC(=O)c3ncsc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NC(=O)c1cscn1
• InChI: InChI=1S/C20H22N4OS/c1-13-6-4-5-7-17(13)24-18-9-20(2,3)8-15(14(18)10-22-24)23-19(25)16-11-26-12-21-16/h4-7,10-12,15H,8-9H2,1-3H3,(H,23,25)
• InChIKey: VBQXQDPHEPWJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.755871
• Molar Refractivity: 104.122 cm^3
• Polarizability: 39.620033 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.421171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7557952
• LogD (pH = 7.4): 3.75587

供应商提供(Chembridge)

• Log P: 4.85
• LOG S: -6.19
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1