2-(3-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-pyrazol-1-yl)-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 769927
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: n1c(cnn1CC)NC(=O)Cn1nc(c2scc(c2)CN(C)C)cc1
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ccc(n1)c1scc(c1)CN(C)C
• InChI: InChI=1S/C16H21N7OS/c1-4-23-17-8-15(20-23)18-16(24)10-22-6-5-13(19-22)14-7-12(11-25-14)9-21(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,20,24)
• InChIKey: RVWYPCYIRAKERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.828609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0774584
• LogD (pH = 7.4): 0.6793074
• Log P: 1.768437
• Molar Refractivity: 122.4142 cm^3
• Polarizability: 37.810757 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.37
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7