N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(thiophen-2-yl)propan-2-yl]amino}acetamide

• ChemBase ID: 503225
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC(Cc1sccc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC(Cc1cccs1)C)C
• InChI: InChI=1S/C16H24N4OS/c1-5-20-13(4)16(12(3)19-20)18-15(21)10-17-11(2)9-14-7-6-8-22-14/h6-8,11,17H,5,9-10H2,1-4H3,(H,18,21)
• InChIKey: WGDZDLGVXOSDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(thiophen-2-yl)propan-2-yl]amino}acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[1-(thiophen-2-yl)propan-2-yl]amino}acetamide
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-methyl-2-(2-thienyl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.437201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6599435
• LogD (pH = 7.4): 0.9978079
• Log P: 2.177597
• Molar Refractivity: 103.2352 cm^3
• Polarizability: 34.36737 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -2.73
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7