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

• ChemBase ID: 574913
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C18H20N6O2/c1-12-10-16(26-22-12)15-4-3-9-24(15)18(25)20-14-7-5-13(6-8-14)17-21-19-11-23(17)2/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,25)
• InChIKey: MXOGPLRSKIBIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0999016
• LogD (pH = 7.4): 1.1002362
• Log P: 1.1002418
• Molar Refractivity: 110.2952 cm^3
• Polarizability: 36.461823 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.65
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3