2-(furan-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}azepane-1-carboxamide

• ChemBase ID: 691049
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c12n(cnn2)cccc1NC(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Nc1cccn2c1nnc2
• InChI: InChI=1S/C17H19N5O2/c23-17(19-13-6-4-9-21-12-18-20-16(13)21)22-10-3-1-2-7-14(22)15-8-5-11-24-15/h4-6,8-9,11-12,14H,1-3,7,10H2,(H,19,23)
• InChIKey: ZPJBSXOEERTUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}azepane-1-carboxamide
• IUPAC Traditional name: 2-(furan-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}azepane-1-carboxamide
• Synonyms: 2-(2-furyl)-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2898371
• LogD (pH = 7.4): 1.2899212
• Log P: 1.2900363
• Molar Refractivity: 92.9024 cm^3
• Polarizability: 33.39145 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.0
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 2