(2S,4R)-4-amino-N,N-diethyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 862634
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)n1cnnc1)N)CC
• InChI: InChI=1S/C18H24N6O2/c1-3-22(4-2)18(26)16-9-14(19)10-24(16)17(25)13-6-5-7-15(8-13)23-11-20-21-12-23/h5-8,11-12,14,16H,3-4,9-10,19H2,1-2H3/t14-,16+/m1/s1
• InChIKey: JCYDTQJJPJMJKO-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.393974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6706417
• LogD (pH = 7.4): -2.4684417
• Log P: -0.73086584
• Molar Refractivity: 110.5535 cm^3
• Polarizability: 37.955868 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.27
• LOG S: -2.02
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5