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

• ChemBase ID: 570356
• Molecular Formular: C22H22FN3O3S
• Molecular Mass: 427.4917832
• Monoisotopic Mass: 427.1365908
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C22H22FN3O3S/c1-4-15-10-18(26(3)25-15)22(28)24-11-16-8-13-7-14(23)9-17(21(13)29-16)20-6-5-19(30-20)12(2)27/h5-7,9-10,16H,4,8,11H2,1-3H3,(H,24,28)
• InChIKey: DUDCQLULMKYOBP-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}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.228099
• LogD (pH = 7.4): 3.2281957
• Log P: 3.2281969
• Molar Refractivity: 123.9938 cm^3
• Polarizability: 43.458984 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: -7.27
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5