N-methyl-3-phenyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 764166
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)C(c1cncs1)C
• InChI: InChI=1S/C16H16N4OS/c1-11(14-9-17-10-22-14)20(2)16(21)13-8-18-19-15(13)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19)
• InChIKey: UIPQEZPZLUUUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-phenyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-methyl-3-phenyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-methyl-3-phenyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 0.91
• LOG S: -2.25

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.781337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.540683
• LogD (pH = 7.4): 2.540598
• Log P: 2.5407782
• Molar Refractivity: 87.4053 cm^3
• Polarizability: 33.812862 Å^3
• Polar Surface Area: 61.88 Å^2