N-ethyl-2-{4-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]phenyl}acetamide

• ChemBase ID: 498016
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1n(ccc1c1cnccc1)c1ccc(CC(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)Cc1ccc(cc1)n1ccc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N4O/c1-2-20-18(23)12-14-5-7-16(8-6-14)22-11-9-17(21-22)15-4-3-10-19-13-15/h3-11,13H,2,12H2,1H3,(H,20,23)
• InChIKey: MOVIUDCHBFDGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]phenyl}acetamide
• IUPAC Traditional name: N-ethyl-2-{4-[3-(pyridin-3-yl)pyrazol-1-yl]phenyl}acetamide
• Synonyms: N-ethyl-2-[4-(3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.905073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2671037
• LogD (pH = 7.4): 2.2855163
• Log P: 2.2857573
• Molar Refractivity: 89.8021 cm^3
• Polarizability: 36.075573 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.2
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5