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

• ChemBase ID: 642121
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1n(CC(=O)NC2CCCCC2)ccc1c1cc(c2nccnc2)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1cnccn1)NC1CCCCC1
• InChI: InChI=1S/C21H23N5O/c27-21(24-18-7-2-1-3-8-18)15-26-12-9-19(25-26)16-5-4-6-17(13-16)20-14-22-10-11-23-20/h4-6,9-14,18H,1-3,7-8,15H2,(H,24,27)
• InChIKey: YTYBQBDYJMECQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-{3-[3-(pyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-cyclohexyl-2-{3-[3-(pyrazin-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-cyclohexyl-2-{3-[3-(2-pyrazinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7258024
• LogD (pH = 7.4): 2.7258985
• Log P: 2.7258997
• Molar Refractivity: 113.9937 cm^3
• Polarizability: 42.498882 Å^3
• Polar Surface Area: 72.7 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: 3.14
• LOG S: -4.51
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5