N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 856834
• Molecular Formular: C23H26FN5O2
• Molecular Mass: 423.4832432
• Monoisotopic Mass: 423.20705332
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2F)C1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C)C
• InChI: InChI=1S/C23H26FN5O2/c1-12(2)5-17-9-20(29-28-17)23(30)26-11-18-7-16-6-15(8-19(24)22(16)31-18)21-14(4)25-10-13(3)27-21/h6,8-10,12,18H,5,7,11H2,1-4H3,(H,26,30)(H,28,29)
• InChIKey: IDIVYOSVAGFFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.78029
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5819473
• LogD (pH = 7.4): 2.5803561
• Log P: 2.5821195
• Molar Refractivity: 115.3478 cm^3
• Polarizability: 44.67509 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.61
• LOG S: -7.22
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5