4-ethyl-3-[1-(3-methylquinolin-2-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 858405
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc3c(cc2C)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1nc2ccccc2cc1C
• InChI: InChI=1S/C19H23N5O/c1-3-24-18(21-22-19(24)25)15-8-6-10-23(12-15)17-13(2)11-14-7-4-5-9-16(14)20-17/h4-5,7,9,11,15H,3,6,8,10,12H2,1-2H3,(H,22,25)
• InChIKey: QUYKZROWLXTPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-[1-(3-methylquinolin-2-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[1-(3-methylquinolin-2-yl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-[1-(3-methylquinolin-2-yl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.50719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1055536
• LogD (pH = 7.4): 3.7958338
• Log P: 3.8198128
• Molar Refractivity: 98.1577 cm^3
• Polarizability: 38.028965 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.57
• LOG S: -2.15
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3