5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 406183
• Molecular Formular: C18H15N5O4S
• Molecular Mass: 397.4078
• Monoisotopic Mass: 397.08447499
• SMILES: c12nc(cn1ccs2)CNC(=O)c1n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H15N5O4S/c24-17(19-7-12-8-23-3-4-28-18(23)20-12)14-5-11(21-22-14)9-25-13-1-2-15-16(6-13)27-10-26-15/h1-6,8H,7,9-10H2,(H,19,24)(H,21,22)
• InChIKey: KGOUWKKJHHWUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.106983
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4635116
• LogD (pH = 7.4): 1.4652221
• Log P: 1.4735829
• Molar Refractivity: 111.6135 cm^3
• Polarizability: 37.76627 Å^3
• Polar Surface Area: 102.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.95
• LOG S: -5.03
• Polar Surface Area: 102.77 Å^2
• Rotatable Bonds: 6