N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide

• ChemBase ID: 776196
• Molecular Formular: C29H33N5O2S
• Molecular Mass: 515.66962
• Monoisotopic Mass: 515.23549632
• SMILES: c1(c(nn(c1)C)C)CNC(=O)COc1c(cc(c2cscc2)cc1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1cn(nc1C)C)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1cscc1
• InChI: InChI=1S/C29H33N5O2S/c1-22-26(18-32(2)31-22)17-30-29(35)20-36-28-9-8-23(24-10-15-37-21-24)16-25(28)19-33-11-13-34(14-12-33)27-6-4-3-5-7-27/h3-10,15-16,18,21H,11-14,17,19-20H2,1-2H3,(H,30,35)
• InChIKey: BOXGLRFIAJSHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(3-thienyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9758077
• LogD (pH = 7.4): 3.6640275
• Log P: 4.1012983
• Molar Refractivity: 160.7655 cm^3
• Polarizability: 57.994316 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -6.54
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 9