7-chloro-2-(1H-pyrazol-4-yl)quinoxaline

• ChemBase ID: 483278
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: n1c(c2c[nH]nc2)cnc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cn2)c1c[nH]nc1
• InChI: InChI=1S/C11H7ClN4/c12-8-1-2-9-10(3-8)16-11(6-13-9)7-4-14-15-5-7/h1-6H,(H,14,15)
• InChIKey: VVOZTVIVEYKFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(1H-pyrazol-4-yl)quinoxaline
• IUPAC Traditional name: 7-chloro-2-(1H-pyrazol-4-yl)quinoxaline
• Synonyms: 7-chloro-2-(1H-pyrazol-4-yl)quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2403328
• LogD (pH = 7.4): 2.2403328
• Log P: 2.2403827
• Molar Refractivity: 60.7068 cm^3
• Polarizability: 25.699022 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: 2.42
• LOG S: -2.95
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1