1-methyl-4-phenyl-3-{1-[2-(pyridin-4-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 514620
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2ccncc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-24-21(28)26(18-7-3-2-4-8-18)20(23-24)17-6-5-13-25(15-17)19(27)14-16-9-11-22-12-10-16/h2-4,7-12,17H,5-6,13-15H2,1H3
• InChIKey: GSECBPZTHCFVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenyl-3-{1-[2-(pyridin-4-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-methyl-4-phenyl-5-{1-[2-(pyridin-4-yl)acetyl]piperidin-3-yl}-1,2,4-triazol-3-one
• Synonyms: 2-methyl-4-phenyl-5-[1-(pyridin-4-ylacetyl)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): 1.9182235
• LogD (pH = 7.4): 2.029863
• Log P: 2.031547
• Molar Refractivity: 105.1451 cm^3
• Polarizability: 40.248802 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: 0.0
• LOG S: -1.96
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 4