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

• ChemBase ID: 856049
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H17N5O2S/c1-25-14-4-2-3-12(9-14)16-15(10-20-22-16)17(24)19-6-5-13-11-23-7-8-26-18(23)21-13/h2-4,7-11H,5-6H2,1H3,(H,19,24)(H,20,22)
• InChIKey: TZWRVYCUFYCGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.759966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.070693
• LogD (pH = 7.4): 2.0879867
• Log P: 2.0901132
• Molar Refractivity: 111.1921 cm^3
• Polarizability: 38.36795 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -4.3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6