5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 322298
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(Cn3nccc3)OCCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H18N6O2/c23-16(12-3-4-14-15(9-12)19-20-18-14)21-6-2-8-24-13(10-21)11-22-7-1-5-17-22/h1,3-5,7,9,13H,2,6,8,10-11H2,(H,18,19,20)
• InChIKey: HYMVBZOSWNLRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72911894
• LogD (pH = 7.4): 0.66866946
• Log P: 0.73008186
• Molar Refractivity: 99.5324 cm^3
• Polarizability: 34.03389 Å^3
• Polar Surface Area: 88.93 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: -0.01
• LOG S: -2.88
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 3