N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide

• ChemBase ID: 683844
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N2CCN(Cc3occc3)CC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N6O2/c1-2-18-22-19(24-23-18)15-5-3-6-16(13-15)21-20(27)26-10-8-25(9-11-26)14-17-7-4-12-28-17/h3-7,12-13H,2,8-11,14H2,1H3,(H,21,27)(H,22,23,24)
• InChIKey: FPRSPQFXQDPQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
• Synonyms: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(2-furylmethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77120876
• LogD (pH = 7.4): 1.6800555
• Log P: 1.7260512
• Molar Refractivity: 119.7849 cm^3
• Polarizability: 40.774258 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.64
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 5