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

• ChemBase ID: 833086
• Molecular Formular: C23H22FN3O3
• Molecular Mass: 407.4374832
• Monoisotopic Mass: 407.1645198
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C23H22FN3O3/c1-13-8-16-10-17(12-25-23(29)21-6-7-26-27(21)3)30-22(16)19(9-13)18-11-15(14(2)28)4-5-20(18)24/h4-9,11,17H,10,12H2,1-3H3,(H,25,29)
• InChIKey: WDORGLCAIXYXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.402781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0001092
• LogD (pH = 7.4): 3.0001245
• Log P: 3.0001247
• Molar Refractivity: 123.1426 cm^3
• Polarizability: 42.908367 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -6.68
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5