1-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 411522
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)c2cnccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C17H21N5O3/c1-3-22-15(19-20(2)17(22)25)13-7-5-9-21(11-13)16(24)14(23)12-6-4-8-18-10-12/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3
• InChIKey: DTBBPAWIDFRIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 4-ethyl-2-methyl-5-{1-[oxo(pyridin-3-yl)acetyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6064963
• LogD (pH = 7.4): 0.6098471
• Log P: 0.60989004
• Molar Refractivity: 91.0062 cm^3
• Polarizability: 34.46763 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.87
• LOG S: -1.42
• Polar Surface Area: 90.09 Å^2
• Rotatable Bonds: 4