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

• ChemBase ID: 593147
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C16H16N4O2S/c21-16(17-7-6-12-10-23-11-18-12)15-8-13(19-20-15)9-22-14-4-2-1-3-5-14/h1-5,8,10-11H,6-7,9H2,(H,17,21)(H,19,20)
• InChIKey: XTWVGYYHZDTNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9257568
• LogD (pH = 7.4): 1.9180411
• Log P: 1.92615
• Molar Refractivity: 88.3 cm^3
• Polarizability: 33.176018 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -5.14
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7