5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 786559
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H23N3O2/c1-3-4-6-15-7-5-12-22(15)19(23)18-13-17(20-21-18)14-8-10-16(24-2)11-9-14/h5,7-11,13,15H,3-4,6,12H2,1-2H3,(H,20,21)
• InChIKey: ZOSJNNWXQBDUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-(4-methoxyphenyl)-2H-pyrazole
• Synonyms: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-3-(4-methoxyphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.41787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5546808
• LogD (pH = 7.4): 3.5507069
• Log P: 3.5547533
• Molar Refractivity: 96.2165 cm^3
• Polarizability: 37.20985 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.62
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6