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

• ChemBase ID: 462639
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C17H22N6O2/c1-11-18-16(22-21-11)9-13-3-5-14(6-4-13)20-17(25)23-8-7-15(10-23)19-12(2)24/h3-6,15H,7-10H2,1-2H3,(H,19,24)(H,20,25)(H,18,21,22)
• InChIKey: QBJRUNOTKLRJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.24094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7065153
• LogD (pH = 7.4): -0.70371693
• Log P: -0.70362496
• Molar Refractivity: 96.1256 cm^3
• Polarizability: 35.12448 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.18
• LOG S: -2.0
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 4