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

• ChemBase ID: 782180
• Molecular Formular: C16H25N7O3
• Molecular Mass: 363.4148
• Monoisotopic Mass: 363.2018877
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1C(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN1C(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C16H25N7O3/c1-10(2)23-11(3)17-15(20-23)19-16(24)22-8-5-6-12(22)14-18-13(21-26-14)7-9-25-4/h10,12H,5-9H2,1-4H3,(H,19,20,24)
• InChIKey: QTYVPEPZARNZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.629611
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4917991
• LogD (pH = 7.4): 1.4917752
• Log P: 1.4917998
• Molar Refractivity: 108.6419 cm^3
• Polarizability: 35.268745 Å^3
• Polar Surface Area: 111.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.54
• LOG S: -2.7
• Polar Surface Area: 111.2 Å^2
• Rotatable Bonds: 6