N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylquinoxaline-6-carboxamide

• ChemBase ID: 470519
• Molecular Formular: C20H16FN5O
• Molecular Mass: 361.3723432
• Monoisotopic Mass: 361.13388838
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)c1cc2nccnc2cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C20H16FN5O/c1-26(20(27)14-4-7-17-18(10-14)23-9-8-22-17)12-15-11-24-25-19(15)13-2-5-16(21)6-3-13/h2-11H,12H2,1H3,(H,24,25)
• InChIKey: NKPIINDWPIMAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylquinoxaline-6-carboxamide
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8013666
• LogD (pH = 7.4): 2.8015037
• Log P: 2.8015056
• Molar Refractivity: 99.6028 cm^3
• Polarizability: 39.566624 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.93
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4