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

• ChemBase ID: 847703
• Molecular Formular: C13H22N6O2
• Molecular Mass: 294.35278
• Monoisotopic Mass: 294.18042397
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cn1ncnc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cn1ncnc1)N)CC
• InChI: InChI=1S/C13H22N6O2/c1-3-17(4-2)13(21)11-5-10(14)6-19(11)12(20)7-18-9-15-8-16-18/h8-11H,3-7,14H2,1-2H3/t10-,11+/m1/s1
• InChIKey: QPBJZSISWVUQFK-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.404865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.911748
• LogD (pH = 7.4): -3.7097301
• Log P: -1.9718379
• Molar Refractivity: 89.2948 cm^3
• Polarizability: 29.78995 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: -1.85
• LOG S: -1.08
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5