1-(3-{[3-(azocane-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase ID: 636414
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N1CCCCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-15(24)16-8-7-9-18(12-16)26-14-17-13-19(22-21-17)20(25)23-10-5-3-2-4-6-11-23/h7-9,12-13H,2-6,10-11,14H2,1H3,(H,21,22)
• InChIKey: MDFPDQJQHFHUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(azocane-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[5-(azocane-1-carbonyl)-2H-pyrazol-3-yl]methoxy}phenyl)ethanone
• Synonyms: 1-(3-{[3-(1-azocanylcarbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.084125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7452142
• LogD (pH = 7.4): 2.7443507
• Log P: 2.7452266
• Molar Refractivity: 100.9453 cm^3
• Polarizability: 37.992565 Å^3
• Polar Surface Area: 75.29 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: 3.08
• LOG S: -4.24
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5