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

• ChemBase ID: 521145
• Molecular Formular: C22H22FN3O3S
• Molecular Mass: 427.4917832
• Monoisotopic Mass: 427.1365908
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C22H22FN3O3S/c1-4-26-18(7-12(2)25-26)22(28)24-11-16-9-14-8-15(23)10-17(21(14)29-16)20-6-5-19(30-20)13(3)27/h5-8,10,16H,4,9,11H2,1-3H3,(H,24,28)
• InChIKey: WNQYUWQEFHLLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8843524
• LogD (pH = 7.4): 2.8844674
• Log P: 2.884469
• Molar Refractivity: 124.1155 cm^3
• Polarizability: 43.45917 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.22
• LOG S: -7.2
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5