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

• ChemBase ID: 579323
• Molecular Formular: C22H22ClN3O3S
• Molecular Mass: 443.94638
• Monoisotopic Mass: 443.10704026
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(cc(c3sc(cc3)C(=O)C)cc2Cl)C1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C22H22ClN3O3S/c1-4-26-18(7-12(2)25-26)22(28)24-11-16-9-15-8-14(10-17(23)21(15)29-16)20-6-5-19(30-20)13(3)27/h5-8,10,16H,4,9,11H2,1-3H3,(H,24,28)
• InChIKey: QNZJEHCISNECLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.345695
• LogD (pH = 7.4): 3.3458102
• Log P: 3.3458116
• Molar Refractivity: 128.7039 cm^3
• Polarizability: 45.668373 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: 4.79
• LOG S: -7.93
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5