N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 790026
• Molecular Formular: C15H23N7O2
• Molecular Mass: 333.38882
• Monoisotopic Mass: 333.19132301
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C15H23N7O2/c1-12(2)22-11-14(18-19-22)17-15(23)20-6-4-8-24-13(9-20)10-21-7-3-5-16-21/h3,5,7,11-13H,4,6,8-10H2,1-2H3,(H,17,23)
• InChIKey: BVWGKUKOOSHGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(1-isopropyl-1,2,3-triazol-4-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.865587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87026393
• LogD (pH = 7.4): 0.87025195
• Log P: 0.87039477
• Molar Refractivity: 112.7349 cm^3
• Polarizability: 33.379593 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -2.23
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 4