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

• ChemBase ID: 320695
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc3c(cc2C)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1nc2ccccc2cc1C
• InChI: InChI=1S/C19H23N5O/c1-3-24-18(21-22-19(24)25)14-8-10-23(11-9-14)17-13(2)12-15-6-4-5-7-16(15)20-17/h4-7,12,14H,3,8-11H2,1-2H3,(H,22,25)
• InChIKey: ZREVXMVBYZYCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.944673
• LogD (pH = 7.4): 3.6396034
• Log P: 3.6639051
• Molar Refractivity: 98.3117 cm^3
• Polarizability: 38.02898 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: 0.54
• LOG S: -2.12
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3