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

• ChemBase ID: 791919
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: c12n(ccc(C(=O)N3CC(CN(CC3)CCO)O)c1)cnn2
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C14H19N5O3/c20-6-5-17-3-4-18(9-12(21)8-17)14(22)11-1-2-19-10-15-16-13(19)7-11/h1-2,7,10,12,20-21H,3-6,8-9H2
• InChIKey: PAHUTDUMBHDAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.00514
• LogD (pH = 7.4): -2.5608199
• Log P: -2.3762271
• Molar Refractivity: 83.3293 cm^3
• Polarizability: 30.25059 Å^3
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.05
• LOG S: -0.99
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 3