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

• ChemBase ID: 524148
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-2-3-10-15-11-7-12-21(15)18(22)16-13-19-20-17(16)14-8-5-4-6-9-14/h4-9,11,13,15H,2-3,10,12H2,1H3,(H,19,20)
• InChIKey: AZUGMEJENNQXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.741357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7923944
• LogD (pH = 7.4): 3.7922268
• Log P: 3.7924235
• Molar Refractivity: 89.8758 cm^3
• Polarizability: 34.715137 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -3.83
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5