N-{2-[({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]ethyl}acetamide

• ChemBase ID: 498072
• Molecular Formular: C15H27N5OS
• Molecular Mass: 325.47278
• Monoisotopic Mass: 325.19363151
• SMILES: n1n(cc(c1C)CNCCNC(=O)C)CCN1CCSCC1
• Canonical SMILES: CC(=O)NCCNCc1cn(nc1C)CCN1CCSCC1
• InChI: InChI=1S/C15H27N5OS/c1-13-15(11-16-3-4-17-14(2)21)12-20(18-13)6-5-19-7-9-22-10-8-19/h12,16H,3-11H2,1-2H3,(H,17,21)
• InChIKey: WNRQWNRMAQNRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]ethyl}acetamide
• IUPAC Traditional name: N-{2-[({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]pyrazol-4-yl}methyl)amino]ethyl}acetamide
• Synonyms: N-[2-({[3-methyl-1-(2-thiomorpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.66427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.4726133
• LogD (pH = 7.4): -2.0571814
• Log P: -0.50750905
• Molar Refractivity: 103.5737 cm^3
• Polarizability: 35.668003 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.89
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8