4-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 698419
• Molecular Formular: C20H18N6OS
• Molecular Mass: 390.46152
• Monoisotopic Mass: 390.12628023
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(Cc2nc3n(c2)ccs3)ccn1
• Canonical SMILES: Cc1c(c2nccn2Cc2cn3c(n2)scc3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C20H18N6OS/c1-14-17(19(27)26(23(14)2)16-6-4-3-5-7-16)18-21-8-9-24(18)12-15-13-25-10-11-28-20(25)22-15/h3-11,13H,12H2,1-2H3
• InChIKey: JHJOXGFVWLBTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9831718
• LogD (pH = 7.4): 1.9956001
• Log P: 1.9957606
• Molar Refractivity: 119.7424 cm^3
• Polarizability: 40.389194 Å^3
• Polar Surface Area: 58.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -4.0
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 4