5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 667105
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)cc(n[nH]1)C(C)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C15H23N3O/c1-4-5-7-12-8-6-9-18(12)15(19)14-10-13(11(2)3)16-17-14/h6,8,10-12H,4-5,7,9H2,1-3H3,(H,16,17)
• InChIKey: TWXXEIFSWNMFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.709724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.054116
• LogD (pH = 7.4): 3.0521686
• Log P: 3.0542412
• Molar Refractivity: 78.782 cm^3
• Polarizability: 29.18073 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: 2.02
• LOG S: -2.83
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5