1-(furan-2-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-1,4-diazepane

• ChemBase ID: 855387
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c12n(ccc(C(=O)N3CCN(C(=O)c4occc4)CCC3)c1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H17N5O3/c23-16(13-4-7-22-12-18-19-15(22)11-13)20-5-2-6-21(9-8-20)17(24)14-3-1-10-25-14/h1,3-4,7,10-12H,2,5-6,8-9H2
• InChIKey: GGDRPERYFZCZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-1,4-diazepane
• Synonyms: 7-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.85479486
• LogD (pH = 7.4): -0.8545186
• Log P: -0.8545151
• Molar Refractivity: 93.2725 cm^3
• Polarizability: 33.114582 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.74
• LOG S: -2.35
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2