4-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-ol

• ChemBase ID: 414281
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-10-14(11-2-4-12(17)5-3-11)18-19-15(10)16(22)20-6-7-23-9-13(21)8-20/h2-5,13,21H,6-9H2,1H3,(H,18,19)
• InChIKey: MZEYHKDCQJWNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-ol
• Synonyms: 4-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -3.03
• Polar Surface Area: 78.45 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.578275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.797128
• LogD (pH = 7.4): 1.7971016
• Log P: 1.7971298
• Molar Refractivity: 88.1419 cm^3
• Polarizability: 34.360264 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2