2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyridin-3-ol

• ChemBase ID: 372891
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: C(=O)(c1ncccc1O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C15H18N4O3/c20-13-4-1-5-16-14(13)15(21)18-7-3-9-22-12(10-18)11-19-8-2-6-17-19/h1-2,4-6,8,12,20H,3,7,9-11H2
• InChIKey: RPHJKXMGCPFOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyridin-3-ol
• Synonyms: 2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5210934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.91245514
• LogD (pH = 7.4): 0.6792031
• Log P: 0.9166581
• Molar Refractivity: 90.9843 cm^3
• Polarizability: 30.347355 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -2.89
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3