N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 709819
• Molecular Formular: C15H18FN5O
• Molecular Mass: 303.3347232
• Monoisotopic Mass: 303.14953844
• SMILES: c1(ncn(n1)CC)NC(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN5O/c1-2-21-10-17-14(19-21)18-15(22)20-8-7-12(9-20)11-3-5-13(16)6-4-11/h3-6,10,12H,2,7-9H2,1H3,(H,18,19,22)
• InChIKey: HNYQLCOLTBFLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)pyrrolidine-1-carboxamide
• Synonyms: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.148973
• LogD (pH = 7.4): 2.1489499
• Log P: 2.1489735
• Molar Refractivity: 94.4872 cm^3
• Polarizability: 29.989824 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.24
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3