4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)benzamide

• ChemBase ID: 384797
• Molecular Formular: C25H21FN6O2S
• Molecular Mass: 488.5366432
• Monoisotopic Mass: 488.14307316
• SMILES: c12n(cc(n1)CCNC(=O)c1ccc(n3ncc(c3)NC(=O)Cc3cc(F)ccc3)cc1)ccs2
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C25H21FN6O2S/c26-19-3-1-2-17(12-19)13-23(33)29-21-14-28-32(16-21)22-6-4-18(5-7-22)24(34)27-9-8-20-15-31-10-11-35-25(31)30-20/h1-7,10-12,14-16H,8-9,13H2,(H,27,34)(H,29,33)
• InChIKey: IBMKQWNXJNTPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)benzamide
• IUPAC Traditional name: 4-{4-[2-(3-fluorophenyl)acetamido]pyrazol-1-yl}-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)benzamide
• Synonyms: 4-(4-{[(3-fluorophenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1917067
• LogD (pH = 7.4): 3.2108233
• Log P: 3.2110956
• Molar Refractivity: 144.4403 cm^3
• Polarizability: 49.32506 Å^3
• Polar Surface Area: 93.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.2
• LOG S: -8.29
• Polar Surface Area: 93.32 Å^2
• Rotatable Bonds: 8