7-chloro-2-(1H-pyrazol-3-yl)quinoxaline

• ChemBase ID: 703747
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: n1c(c2n[nH]cc2)cnc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cn2)c1n[nH]cc1
• InChI: InChI=1S/C11H7ClN4/c12-7-1-2-8-10(5-7)15-11(6-13-8)9-3-4-14-16-9/h1-6H,(H,14,16)
• InChIKey: ALLFISONUKAVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(1H-pyrazol-3-yl)quinoxaline
• IUPAC Traditional name: 7-chloro-2-(1H-pyrazol-3-yl)quinoxaline
• Synonyms: 7-chloro-2-(1H-pyrazol-3-yl)quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5309925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6262188
• LogD (pH = 7.4): 2.6262326
• Log P: 2.626233
• Molar Refractivity: 60.3348 cm^3
• Polarizability: 25.703157 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.13
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1