N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 434761
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C18H17N5O/c24-18(17-12-21-22-23(17)15-6-2-1-3-7-15)20-11-13-9-14-5-4-8-16(14)19-10-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,20,24)
• InChIKey: DEFDNIBHTAUAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.200855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6794086
• LogD (pH = 7.4): 2.0528758
• Log P: 2.060908
• Molar Refractivity: 91.5424 cm^3
• Polarizability: 34.54022 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4