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

• ChemBase ID: 530500
• Molecular Formular: C15H23N5OS
• Molecular Mass: 321.44102
• Monoisotopic Mass: 321.16233138
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(C(c1nccs1)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(C(c1nccs1)C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-6-20-11(3)14(10(2)18-20)17-13(21)9-19(5)12(4)15-16-7-8-22-15/h7-8,12H,6,9H2,1-5H3,(H,17,21)
• InChIKey: OGGYDGDWSITWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9563529
• LogD (pH = 7.4): 1.2381251
• Log P: 1.2432507
• Molar Refractivity: 101.3851 cm^3
• Polarizability: 33.58966 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -1.91
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6