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

• ChemBase ID: 681372
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5O2S/c1-24-13-4-2-3-11(7-13)15-14(9-19-21-15)16(23)18-8-12-10-22-5-6-25-17(22)20-12/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,23)(H,19,21)
• InChIKey: UIKZUJXZNZUQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.72575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9774728
• LogD (pH = 7.4): 2.0169723
• Log P: 2.0195584
• Molar Refractivity: 97.3562 cm^3
• Polarizability: 37.631763 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.57
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5