N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 438760
• Molecular Formular: C25H22FN5O2
• Molecular Mass: 443.4728832
• Monoisotopic Mass: 443.17575319
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1ccc(n2nccc2)cc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccc(cc1)n1cccn1)F)C
• InChI: InChI=1S/C25H22FN5O2/c1-15-13-27-16(2)23(30-15)20-8-9-22(26)21-12-19(33-24(20)21)14-28-25(32)17-4-6-18(7-5-17)31-11-3-10-29-31/h3-11,13,19H,12,14H2,1-2H3,(H,28,32)
• InChIKey: ODZHGXIALOTNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(pyrazol-1-yl)benzamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.354042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8801835
• LogD (pH = 7.4): 2.880258
• Log P: 2.880259
• Molar Refractivity: 121.7766 cm^3
• Polarizability: 47.63933 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.15
• LOG S: -7.34
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5