N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 417182
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: c12n(cc(n1)CCNC(=O)c1n[nH]c(c1)c1ccc(cc1)C)ccs2
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H17N5OS/c1-12-2-4-13(5-3-12)15-10-16(22-21-15)17(24)19-7-6-14-11-23-8-9-25-18(23)20-14/h2-5,8-11H,6-7H2,1H3,(H,19,24)(H,21,22)
• InChIKey: QERVWIAAQFIKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1005535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6616867
• LogD (pH = 7.4): 2.6726038
• Log P: 2.681207
• Molar Refractivity: 109.6476 cm^3
• Polarizability: 37.597923 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.21
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5