2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenoxy}propanamide

• ChemBase ID: 586058
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(c([nH]nc1C)C)CCc1ccc(OC(C(=O)N)C)cc1
• Canonical SMILES: CC(C(=O)N)Oc1ccc(cc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N3O2/c1-10-15(11(2)19-18-10)9-6-13-4-7-14(8-5-13)21-12(3)16(17)20/h4-5,7-8,12H,6,9H2,1-3H3,(H2,17,20)(H,18,19)
• InChIKey: UQDAPHMRAJOPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenoxy}propanamide
• IUPAC Traditional name: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenoxy}propanamide
• Synonyms: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenoxy}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.561254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2231233
• LogD (pH = 7.4): 2.2268105
• Log P: 2.2268577
• Molar Refractivity: 82.6887 cm^3
• Polarizability: 31.19182 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.52
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6