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

• ChemBase ID: 455365
• Molecular Formular: C20H17N7O2
• Molecular Mass: 387.39468
• Monoisotopic Mass: 387.14437282
• SMILES: n1n(CC(=O)Nc2nccnc2)ccc1c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CC(=O)Nc1cnccn1
• InChI: InChI=1S/C20H17N7O2/c1-29-20-6-5-16(24-25-20)14-3-2-4-15(11-14)17-7-10-27(26-17)13-19(28)23-18-12-21-8-9-22-18/h2-12H,13H2,1H3,(H,22,23,28)
• InChIKey: NNHIQYRCLBVUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(6-methoxypyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{3-[3-(6-methoxypyridazin-3-yl)phenyl]pyrazol-1-yl}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{3-[3-(6-methoxy-3-pyridazinyl)phenyl]-1H-pyrazol-1-yl}-N-2-pyrazinylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.257801
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.777896
• LogD (pH = 7.4): 1.7779405
• Log P: 1.777999
• Molar Refractivity: 119.3345 cm^3
• Polarizability: 42.45744 Å^3
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.89
• LOG S: -3.64
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 6