N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 635820
• Molecular Formular: C14H15N7O3
• Molecular Mass: 329.314
• Monoisotopic Mass: 329.12363738
• SMILES: n1c(n[nH]c1NC(=O)N1C(c2nonc2C)CCC1)c1occc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C14H15N7O3/c1-8-11(20-24-19-8)9-4-2-6-21(9)14(22)16-13-15-12(17-18-13)10-5-3-7-23-10/h3,5,7,9H,2,4,6H2,1H3,(H2,15,16,17,18,22)
• InChIKey: HQCIZDZVXQTFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8491964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6305616
• LogD (pH = 7.4): 1.0319812
• Log P: 1.6490277
• Molar Refractivity: 95.8667 cm^3
• Polarizability: 30.86003 Å^3
• Polar Surface Area: 125.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.27
• LOG S: -2.67
• Polar Surface Area: 125.97 Å^2
• Rotatable Bonds: 3