2-butyl-N-(1-ethyl-1H-pyrazol-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 502864
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cn(nc1)CC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1cnn(c1)CC
• InChI: InChI=1S/C14H22N4O/c1-3-5-7-13-8-6-9-18(13)14(19)16-12-10-15-17(4-2)11-12/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,16,19)
• InChIKey: GHPSVHWBEBDBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(1-ethyl-1H-pyrazol-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(1-ethylpyrazol-4-yl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-(1-ethyl-1H-pyrazol-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.265822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2933354
• LogD (pH = 7.4): 2.2933
• Log P: 2.2933562
• Molar Refractivity: 89.5375 cm^3
• Polarizability: 28.67809 Å^3
• Polar Surface Area: 50.16 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: 2.17
• LOG S: -2.97
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5