1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azonane

• ChemBase ID: 517880
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CCCCCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCCCCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-25-17-9-8-10-18(14-17)26-15-16-13-19(22-21-16)20(24)23-11-6-4-2-3-5-7-12-23/h8-10,13-14H,2-7,11-12,15H2,1H3,(H,21,22)
• InChIKey: WRSKWRPDNZDPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azonane
• IUPAC Traditional name: 1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azonane
• Synonyms: 1-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)azonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0841255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4744642
• LogD (pH = 7.4): 3.4736004
• Log P: 3.4744763
• Molar Refractivity: 101.6067 cm^3
• Polarizability: 38.614338 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.86
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5