3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 364278
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H17N5O3/c1-18-5-2-3-12(18)10-9-11(17-16-10)13(20)15-4-6-19-7-8-22-14(19)21/h2-3,5,9H,4,6-8H2,1H3,(H,15,20)(H,16,17)
• InChIKey: KQWDCGAKEDTYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.376482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22162196
• LogD (pH = 7.4): 0.21724069
• Log P: 0.22168933
• Molar Refractivity: 79.8401 cm^3
• Polarizability: 30.80589 Å^3
• Polar Surface Area: 92.25 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: -0.82
• LOG S: -2.02
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 5