2-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 514109
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C16H15N5O3S/c1-24-11-4-2-3-10(7-11)14-12(8-19-21-14)15(23)18-9-13(22)20-16-17-5-6-25-16/h2-8H,9H2,1H3,(H,18,23)(H,19,21)(H,17,20,22)
• InChIKey: YSCVCYPORVLLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 3-(3-methoxyphenyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.659871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.482424
• LogD (pH = 7.4): 1.4801253
• Log P: 1.4824786
• Molar Refractivity: 93.9915 cm^3
• Polarizability: 35.74833 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.66
• LOG S: -3.23
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6