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

• ChemBase ID: 359452
• Molecular Formular: C18H18N8OS
• Molecular Mass: 394.45352
• Monoisotopic Mass: 394.13242824
• SMILES: n1c(cnn1CC)NC(=O)Cn1ncc(c1)c1ccc(c2nc(sc2)N)cc1
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C18H18N8OS/c1-2-26-21-8-16(24-26)23-17(27)10-25-9-14(7-20-25)12-3-5-13(6-4-12)15-11-28-18(19)22-15/h3-9,11H,2,10H2,1H3,(H2,19,22)(H,23,24,27)
• InChIKey: IWEQDEORSXXGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1957421
• LogD (pH = 7.4): 2.2108812
• Log P: 2.2112343
• Molar Refractivity: 131.4999 cm^3
• Polarizability: 41.93371 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -3.82
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6