3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole

• ChemBase ID: 549528
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CC=CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC=CC1
• InChI: InChI=1S/C16H17N3O3/c1-21-14-6-2-3-7-15(14)22-11-12-10-13(18-17-12)16(20)19-8-4-5-9-19/h2-7,10H,8-9,11H2,1H3,(H,17,18)
• InChIKey: VTSOZDWPKNTGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2,5-dihydropyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole
• Synonyms: 3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.073714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6460825
• LogD (pH = 7.4): 1.6451979
• Log P: 1.646095
• Molar Refractivity: 84.0113 cm^3
• Polarizability: 31.021498 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -2.68
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5