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

• ChemBase ID: 511588
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: n1n(CC(=O)NCc2ccccc2)ccc1c1cc(c2nccnc2)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1cnccn1)NCc1ccccc1
• InChI: InChI=1S/C22H19N5O/c28-22(25-14-17-5-2-1-3-6-17)16-27-12-9-20(26-27)18-7-4-8-19(13-18)21-15-23-10-11-24-21/h1-13,15H,14,16H2,(H,25,28)
• InChIKey: ZSUJHPVNOQNZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.651005
• LogD (pH = 7.4): 2.651101
• Log P: 2.6511023
• Molar Refractivity: 117.5921 cm^3
• Polarizability: 43.638424 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.44
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6