N-ethyl-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase ID: 693739
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-2-19-17(23)13-7-8-22(10-13)11-14-9-20-21-16(14)12-3-5-15(18)6-4-12/h3-6,9,13H,2,7-8,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: VFJWCRPKJOSHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.241565
• LogD (pH = 7.4): 0.35809982
• Log P: 1.952595
• Molar Refractivity: 88.3631 cm^3
• Polarizability: 34.465 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.13
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5