1-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 515573
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H17N7O/c24-16(13-11-23(21-18-13)12-6-2-1-3-7-12)17-10-15-20-19-14-8-4-5-9-22(14)15/h1-3,6-7,11H,4-5,8-10H2,(H,17,24)
• InChIKey: DLZHSOQCJBGJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-phenyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.493574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87500244
• LogD (pH = 7.4): 0.87534964
• Log P: 0.87538546
• Molar Refractivity: 90.3241 cm^3
• Polarizability: 33.241856 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -1.94
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4