3-(3-methoxyphenyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 545374
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC1CCNC1=O
• InChI: InChI=1S/C15H16N4O3/c1-22-10-4-2-3-9(7-10)13-11(8-17-19-13)14(20)18-12-5-6-16-15(12)21/h2-4,7-8,12H,5-6H2,1H3,(H,16,21)(H,17,19)(H,18,20)
• InChIKey: ZZNQOJGIYVMXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-(2-oxo-3-pyrrolidinyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.692172
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.22220692
• LogD (pH = 7.4): 0.22006404
• Log P: 0.22225843
• Molar Refractivity: 80.3931 cm^3
• Polarizability: 31.300396 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.35
• LOG S: -1.55
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4