4-ethyl-1-methyl-3-{[1-(quinoline-5-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 491919
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2c3c(nccc3)ccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cccc3c2cccn3)nn(c1=O)C
• InChI: InChI=1S/C21H25N5O2/c1-3-26-19(23-24(2)21(26)28)14-15-9-12-25(13-10-15)20(27)17-6-4-8-18-16(17)7-5-11-22-18/h4-8,11,15H,3,9-10,12-14H2,1-2H3
• InChIKey: RDUUDRGINUXFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-{[1-(quinoline-5-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-{[1-(quinoline-5-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-{[1-(quinolin-5-ylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.156965
• LogD (pH = 7.4): 2.1582363
• Log P: 2.1582525
• Molar Refractivity: 106.872 cm^3
• Polarizability: 41.647114 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -3.27
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 4