N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 821903
• Molecular Formular: C21H19F2N3O2
• Molecular Mass: 383.3912664
• Monoisotopic Mass: 383.1445333
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(c3cc(c(cc3)F)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C21H19F2N3O2/c1-12-7-13(3-4-18(12)23)17-10-15(22)8-14-9-16(28-20(14)17)11-24-21(27)19-5-6-25-26(19)2/h3-8,10,16H,9,11H2,1-2H3,(H,24,27)
• InChIKey: MGPUANBJIBBZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyrazole-3-carboxamide
• Synonyms: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5851638
• LogD (pH = 7.4): 3.5851789
• Log P: 3.585179
• Molar Refractivity: 112.9562 cm^3
• Polarizability: 38.84841 Å^3
• Polar Surface Area: 56.15 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: 4.41
• LOG S: -7.04
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4