5-(phenoxymethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 551787
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H19N5O2S/c1-11(2)16-15(25-22-21-16)9-18-17(23)14-8-12(19-20-14)10-24-13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: TXNFMXMITVLXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenoxymethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0448353
• LogD (pH = 7.4): 3.0367193
• Log P: 3.044942
• Molar Refractivity: 96.7894 cm^3
• Polarizability: 35.945087 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -3.51
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 7