(2R)-N1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 547350
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: C(=O)(N1[C@@H](C(=O)N)CCC1)Nc1cc(n2cnnc2)ccc1C
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)Nc1cc(ccc1C)n1cnnc1
• InChI: InChI=1S/C15H18N6O2/c1-10-4-5-11(20-8-17-18-9-20)7-12(10)19-15(23)21-6-2-3-13(21)14(16)22/h4-5,7-9,13H,2-3,6H2,1H3,(H2,16,22)(H,19,23)/t13-/m1/s1
• InChIKey: DVRFGIHEDCZPOL-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2R)-N1-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2R)-N~1~-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.273303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07044425
• LogD (pH = 7.4): -0.07031081
• Log P: -0.07030855
• Molar Refractivity: 97.79 cm^3
• Polarizability: 32.18906 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.97
• LOG S: -1.97
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3