1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azonane

• ChemBase ID: 481523
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CCCCCCCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCCCCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-25-18-10-6-7-11-19(18)26-15-16-14-17(22-21-16)20(24)23-12-8-4-2-3-5-9-13-23/h6-7,10-11,14H,2-5,8-9,12-13,15H2,1H3,(H,21,22)
• InChIKey: YBSSLQZCOZNHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azonane
• IUPAC Traditional name: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azonane
• Synonyms: 1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)azonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.08408
• 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: 38.615837 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: 2.42
• LOG S: -3.87
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5