2-[1-(4-cyclopropanecarbonylphenyl)-1H-pyrazol-3-yl]pyrazine

• ChemBase ID: 751400
• Molecular Formular: C17H14N4O
• Molecular Mass: 290.31926
• Monoisotopic Mass: 290.11676109
• SMILES: n1n(ccc1c1nccnc1)c1ccc(C(=O)C2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ccc(n1)c1cnccn1)C1CC1
• InChI: InChI=1S/C17H14N4O/c22-17(12-1-2-12)13-3-5-14(6-4-13)21-10-7-15(20-21)16-11-18-8-9-19-16/h3-12H,1-2H2
• InChIKey: VQMOFUQZNGHJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-cyclopropanecarbonylphenyl)-1H-pyrazol-3-yl]pyrazine
• IUPAC Traditional name: 2-[1-(4-cyclopropanecarbonylphenyl)pyrazol-3-yl]pyrazine
• Synonyms: cyclopropyl[4-(3-pyrazin-2-yl-1H-pyrazol-1-yl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.184113
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3800848
• LogD (pH = 7.4): 2.3800893
• Log P: 2.3800893
• Molar Refractivity: 82.3001 cm^3
• Polarizability: 33.29047 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.35
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 4