2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase ID: 705044
• Molecular Formular: C17H28N6O3
• Molecular Mass: 364.44262
• Monoisotopic Mass: 364.22228879
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2N(C(=O)N)CCC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2CCCN2C(=O)N)nn(c1=O)C
• InChI: InChI=1S/C17H28N6O3/c1-3-22-14(19-20(2)17(22)26)11-12-6-9-21(10-7-12)15(24)13-5-4-8-23(13)16(18)25/h12-13H,3-11H2,1-2H3,(H2,18,25)
• InChIKey: VUVRZXNUKMNURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-{4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• Synonyms: 2-({4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45097566
• LogD (pH = 7.4): -0.45097563
• Log P: -0.45097563
• Molar Refractivity: 95.9434 cm^3
• Polarizability: 36.578304 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.89
• LOG S: -2.41
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4