2-(azepan-1-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase ID: 856405
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(c(cn[nH]1)CNC(=O)CN1CCCCCC1)c1sccc1
• Canonical SMILES: O=C(CN1CCCCCC1)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C16H22N4OS/c21-15(12-20-7-3-1-2-4-8-20)17-10-13-11-18-19-16(13)14-6-5-9-22-14/h5-6,9,11H,1-4,7-8,10,12H2,(H,17,21)(H,18,19)
• InChIKey: VDUDTVQUKJAJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}acetamide
• Synonyms: 2-azepan-1-yl-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.578104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8225574
• LogD (pH = 7.4): 0.9473836
• Log P: 1.5959198
• Molar Refractivity: 89.7382 cm^3
• Polarizability: 35.31507 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.0
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5