N-[1-(1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 617218
• Molecular Formular: C23H24N4OS
• Molecular Mass: 404.52786
• Monoisotopic Mass: 404.16708241
• SMILES: c1(n(ncc1)C1CCN(Cc2c3sc4c(c3ccc2)cccc4)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C23H24N4OS/c1-16(28)25-22-9-12-24-27(22)18-10-13-26(14-11-18)15-17-5-4-7-20-19-6-2-3-8-21(19)29-23(17)20/h2-9,12,18H,10-11,13-15H2,1H3,(H,25,28)
• InChIKey: ZBDZVJAAXFWYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: N-[2-(1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• Synonyms: N-{1-[1-(dibenzo[b,d]thien-4-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09699433
• LogD (pH = 7.4): 1.4653517
• Log P: 3.450994
• Molar Refractivity: 128.7158 cm^3
• Polarizability: 47.098686 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -5.73
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4