1-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 749530
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C16H18N4O2S/c1-3-5-11-8-12(22-19-11)10-17-16(21)14-9-13(18-20(14)2)15-6-4-7-23-15/h4,6-9H,3,5,10H2,1-2H3,(H,17,21)
• InChIKey: OLJDGDHWAQOFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-5-(thiophen-2-yl)pyrazole-3-carboxamide
• Synonyms: 1-methyl-N-[(3-propylisoxazol-5-yl)methyl]-3-(2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4911351
• LogD (pH = 7.4): 2.4911413
• Log P: 2.4911413
• Molar Refractivity: 100.2196 cm^3
• Polarizability: 34.23277 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.18
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6