3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 356426
• Molecular Formular: C24H27N3O4S
• Molecular Mass: 453.55388
• Monoisotopic Mass: 453.17222736
• SMILES: n1(nc(cc1C)C)CCC(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C24H27N3O4S/c1-16-12-17(2)27(26-16)11-10-24(28)25-15-21-14-20-13-19(6-9-23(20)31-21)18-4-7-22(8-5-18)32(3,29)30/h4-9,12-13,21H,10-11,14-15H2,1-3H3,(H,25,28)
• InChIKey: HWJNQHJBLYUENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301472
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0919752
• LogD (pH = 7.4): 2.0949676
• Log P: 2.095006
• Molar Refractivity: 134.8773 cm^3
• Polarizability: 49.375145 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -6.14
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 6