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

• ChemBase ID: 371705
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: n1(ncc(c1)C(=O)NCC(=O)Nc1nccs1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C16H15N5O3S/c1-24-13-5-3-2-4-12(13)21-10-11(8-19-21)15(23)18-9-14(22)20-16-17-6-7-25-16/h2-8,10H,9H2,1H3,(H,18,23)(H,17,20,22)
• InChIKey: HLMCWFBQHAGFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.611801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2310281
• LogD (pH = 7.4): 1.230784
• Log P: 1.2310374
• Molar Refractivity: 93.9016 cm^3
• Polarizability: 35.098015 Å^3
• Polar Surface Area: 98.14 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: 1.67
• LOG S: -3.23
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6