1,3-dimethyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 590311
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H23N3O2S/c1-14-10-20(25(2)24-14)22(26)23-13-18-12-17-11-16(6-9-21(17)27-18)15-4-7-19(28-3)8-5-15/h4-11,18H,12-13H2,1-3H3,(H,23,26)
• InChIKey: VPVGJOQLQRTSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrazole-3-carboxamide
• Synonyms: 1,3-dimethyl-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -7.34
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.31

JChem

• Molar Refractivity: 124.8326 cm^3
• Polarizability: 44.39511 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.423262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5458164
• LogD (pH = 7.4): 3.5459397
• Log P: 3.545941