2-{3-[3-(6-methoxypyridin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 321107
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: n1n(CC(=O)N)ccc1c1cc(c2nc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(n1)c1cccc(c1)c1ccn(n1)CC(=O)N
• InChI: InChI=1S/C17H16N4O2/c1-23-17-7-3-6-14(19-17)12-4-2-5-13(10-12)15-8-9-21(20-15)11-16(18)22/h2-10H,11H2,1H3,(H2,18,22)
• InChIKey: SNWBDLUWYIPUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(6-methoxypyridin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[3-(6-methoxypyridin-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: 2-{3-[3-(6-methoxy-2-pyridinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.863007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3570487
• LogD (pH = 7.4): 2.357407
• Log P: 2.3574119
• Molar Refractivity: 97.0164 cm^3
• Polarizability: 35.57395 Å^3
• Polar Surface Area: 83.03 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: 2.62
• LOG S: -3.68
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5