6-[({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase ID: 428443
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: n12c(nnc1cccc2)CNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCc2nnc3n2cccc3)CNCCOC1
• InChI: InChI=1S/C13H19N5O2/c19-13(8-14-4-6-20-10-13)9-15-7-12-17-16-11-3-1-2-5-18(11)12/h1-3,5,14-15,19H,4,6-10H2
• InChIKey: NQCRVXJCGJAMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-[({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol
• Synonyms: 6-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300825
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.615504
• LogD (pH = 7.4): -3.680574
• Log P: -1.858857
• Molar Refractivity: 76.3786 cm^3
• Polarizability: 28.952137 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.57
• LOG S: 0.56
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4