1-(furan-2-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-1,4-diazepan-6-ol

• ChemBase ID: 754549
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c12n(ccc(C(=O)N3CC(CN(Cc4occc4)CC3)O)c1)cnn2
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccn2c(c1)nnc2)Cc1ccco1
• InChI: InChI=1S/C17H19N5O3/c23-14-9-20(11-15-2-1-7-25-15)5-6-21(10-14)17(24)13-3-4-22-12-18-19-16(22)8-13/h1-4,7-8,12,14,23H,5-6,9-11H2
• InChIKey: LKSSQVLBGUGFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-1,4-diazepan-6-ol
• Synonyms: 1-(2-furylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-7-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2042935
• LogD (pH = 7.4): -0.99537766
• Log P: -0.9014054
• Molar Refractivity: 94.0405 cm^3
• Polarizability: 34.22554 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.08
• LOG S: -2.08
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 3