4-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}thiomorpholine

• ChemBase ID: 343236
• Molecular Formular: C23H23N3OS
• Molecular Mass: 389.51322
• Monoisotopic Mass: 389.15618337
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CCSCC1
• Canonical SMILES: S1CCN(CC1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H23N3OS/c1-2-6-18(7-3-1)15-26-17-20(16-25-10-12-28-13-11-25)23(24-26)22-14-19-8-4-5-9-21(19)27-22/h1-9,14,17H,10-13,15-16H2
• InChIKey: IGZQGCBLBTUSGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.161494
• LogD (pH = 7.4): 3.9130096
• Log P: 4.5403347
• Molar Refractivity: 126.9596 cm^3
• Polarizability: 47.00415 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.25
• LOG S: -4.66
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5