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

• ChemBase ID: 576561
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2nc3c(cc2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H25N5O/c1-3-25-19(22-23(2)20(25)26)16-8-6-12-24(13-16)14-17-11-10-15-7-4-5-9-18(15)21-17/h4-5,7,9-11,16H,3,6,8,12-14H2,1-2H3
• InChIKey: SOBFWCIEDCAJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1954402
• LogD (pH = 7.4): 2.6561852
• Log P: 2.8504345
• Molar Refractivity: 101.2916 cm^3
• Polarizability: 40.348553 Å^3
• Polar Surface Area: 52.04 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: 0.51
• LOG S: -2.2
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4