4-(1H-imidazol-4-ylmethyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 434855
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1(nccc1)CC1OCCCN(Cc2nc[nH]c2)C1
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)Cc1c[nH]cn1
• InChI: InChI=1S/C13H19N5O/c1-3-16-18(5-1)10-13-9-17(4-2-6-19-13)8-12-7-14-11-15-12/h1,3,5,7,11,13H,2,4,6,8-10H2,(H,14,15)
• InChIKey: OHJBGRDDLNDJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-4-ylmethyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(1H-imidazol-4-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-(1H-imidazol-4-ylmethyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5126119
• LogD (pH = 7.4): -0.19330156
• Log P: 0.008451738
• Molar Refractivity: 83.6358 cm^3
• Polarizability: 27.851852 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -1.57
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4