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

• ChemBase ID: 762208
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)cc(n[nH]1)C1CC1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H21N3O/c1-2-3-5-12-6-4-9-18(12)15(19)14-10-13(16-17-14)11-7-8-11/h4,6,10-12H,2-3,5,7-9H2,1H3,(H,16,17)
• InChIKey: KJXFSHJETCWVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.674417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.590399
• LogD (pH = 7.4): 2.588268
• Log P: 2.5905151
• Molar Refractivity: 76.9798 cm^3
• Polarizability: 28.453768 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: 2.51
• LOG S: -3.24
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5