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

• ChemBase ID: 431719
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(onc1CC)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C22H26N4O2/c1-5-18-21(15(4)28-25-18)22(27)24-19-7-6-8-20-17(19)12-23-26(20)16-10-13(2)9-14(3)11-16/h9-12,19H,5-8H2,1-4H3,(H,24,27)
• InChIKey: DXMFDHKZRXBAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0335083
• LogD (pH = 7.4): 4.033594
• Log P: 4.033596
• Molar Refractivity: 111.1132 cm^3
• Polarizability: 41.26948 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -6.64
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3