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

• ChemBase ID: 399876
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H22N4O2/c1-12-7-8-15(9-13(12)2)24-19-6-4-5-17(16(19)11-21-24)22-20(25)18-10-14(3)26-23-18/h7-11,17H,4-6H2,1-3H3,(H,22,25)
• InChIKey: GELGQCKRJNOFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.67081 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.435294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5874593
• LogD (pH = 7.4): 3.5875356
• Log P: 3.5875401
• Molar Refractivity: 101.5228 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -6.19