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

• ChemBase ID: 375916
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: n1c(onc1c1ccncc1)C1N(C(=O)Nc2[nH]c(nn2)CCC)CCC1
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)N1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H20N8O2/c1-2-4-13-19-16(23-22-13)21-17(26)25-10-3-5-12(25)15-20-14(24-27-15)11-6-8-18-9-7-11/h6-9,12H,2-5,10H2,1H3,(H2,19,21,22,23,26)
• InChIKey: WEXVPQXWFOYXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.663509
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6142863
• LogD (pH = 7.4): 1.5951399
• Log P: 1.6154393
• Molar Refractivity: 110.8002 cm^3
• Polarizability: 36.687725 Å^3
• Polar Surface Area: 125.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.49
• LOG S: -2.31
• Polar Surface Area: 125.72 Å^2
• Rotatable Bonds: 5