N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 315730
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)cn(nc1)c1ccccc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cnn(c1)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N4OS/c1-12-11-23-16(19-12)13(2)20(3)17(22)14-9-18-21(10-14)15-7-5-4-6-8-15/h4-11,13H,1-3H3
• InChIKey: MAPOJCXGMMYTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazole-4-carboxamide
• Synonyms: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5134919
• LogD (pH = 7.4): 2.5136218
• Log P: 2.5136235
• Molar Refractivity: 91.5249 cm^3
• Polarizability: 34.893192 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.78
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4