N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 371204
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1(ncc(c1)C(=O)NCc1nc2n(c1)CCS2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5O2S/c1-24-15-5-3-2-4-14(15)22-10-12(8-19-22)16(23)18-9-13-11-21-6-7-25-17(21)20-13/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,23)
• InChIKey: QBTXIVGLBUWFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.12157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7260737
• LogD (pH = 7.4): 1.7675594
• Log P: 1.7681172
• Molar Refractivity: 97.2663 cm^3
• Polarizability: 36.964462 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.24
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5