N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 553401
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1noc2c1CCCC2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1noc2c1CCCC2)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-3-16-13(2)19(24(22-16)14-9-5-4-6-10-14)21-20(25)18-15-11-7-8-12-17(15)26-23-18/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: BFYSVEULWNCVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.148578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.552138
• LogD (pH = 7.4): 4.552235
• Log P: 4.552311
• Molar Refractivity: 102.0498 cm^3
• Polarizability: 37.85859 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: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.32
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4