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

• ChemBase ID: 711940
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O/c1-2-3-8-15-9-5-10-22(15)18(23)16-12-20-21-17(16)13-6-4-7-14(19)11-13/h4-7,9,11-12,15H,2-3,8,10H2,1H3,(H,20,21)
• InChIKey: STHNKKCACPJZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.485624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9350982
• LogD (pH = 7.4): 3.9347713
• Log P: 3.9351254
• Molar Refractivity: 90.0922 cm^3
• Polarizability: 34.33513 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: 2.93
• LOG S: -3.99
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5