2-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 695283
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1nc(sc1)Cc1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C19H22N4OS/c1-13-9-14(2)23(22-13)15(3)11-20-19(24)17-12-25-18(21-17)10-16-7-5-4-6-8-16/h4-9,12,15H,10-11H2,1-3H3,(H,20,24)
• InChIKey: UMJBEIWYQNTLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0239072
• LogD (pH = 7.4): 3.026662
• Log P: 3.0266974
• Molar Refractivity: 111.1845 cm^3
• Polarizability: 37.758537 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.528006

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.33
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6