N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}oxolane-3-carboxamide

• ChemBase ID: 448270
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)C1COCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)C1COCC1
• InChI: InChI=1S/C16H19N3O3/c1-21-14-4-2-11(3-5-14)15-13(9-18-19-15)8-17-16(20)12-6-7-22-10-12/h2-5,9,12H,6-8,10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: VSBHWZJEEGRCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}oxolane-3-carboxamide
• Synonyms: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2296633
• LogD (pH = 7.4): 1.2297921
• Log P: 1.2297939
• Molar Refractivity: 82.8857 cm^3
• Polarizability: 32.81393 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.0
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5