2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase ID: 435357
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1n2c(nn1)CCCC2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1nnc2n1CCCC2)c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c1-2-24-18(14-8-4-3-5-9-14)23-26(19(24)28)13-17(27)20-12-16-22-21-15-10-6-7-11-25(15)16/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,20,27)
• InChIKey: JCIFGLNAJFCMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• Synonyms: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.814841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7298405
• LogD (pH = 7.4): 0.73021686
• Log P: 0.7302232
• Molar Refractivity: 105.1259 cm^3
• Polarizability: 38.81425 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.55
• LOG S: -2.82
• Polar Surface Area: 99.63 Å^2
• Rotatable Bonds: 6