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

• ChemBase ID: 541649
• Molecular Formular: C25H22FN5O2
• Molecular Mass: 443.4728832
• Monoisotopic Mass: 443.17575319
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1c(n2nccc2)cccc1)c1nc(cnc1C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H22FN5O2/c1-15-13-27-16(2)23(30-15)21-12-18(26)10-17-11-19(33-24(17)21)14-28-25(32)20-6-3-4-7-22(20)31-9-5-8-29-31/h3-10,12-13,19H,11,14H2,1-2H3,(H,28,32)
• InChIKey: DSIDSZHJZMODJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8801863
• LogD (pH = 7.4): 2.880258
• Log P: 2.880259
• Molar Refractivity: 121.7766 cm^3
• Polarizability: 47.64753 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: 4.16
• LOG S: -7.22
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5