N-(1,3-benzothiazol-2-ylmethyl)-4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase ID: 564126
• Molecular Formular: C26H20FN5O2S
• Molecular Mass: 485.5327032
• Monoisotopic Mass: 485.13217413
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(F)ccc1)c1ccc(C(=O)NCc2nc3c(s2)cccc3)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1nc2c(s1)cccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C26H20FN5O2S/c27-19-5-3-4-17(12-19)13-24(33)30-20-14-29-32(16-20)21-10-8-18(9-11-21)26(34)28-15-25-31-22-6-1-2-7-23(22)35-25/h1-12,14,16H,13,15H2,(H,28,34)(H,30,33)
• InChIKey: YIKUZDSHDAEIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-4-{4-[2-(3-fluorophenyl)acetamido]pyrazol-1-yl}benzamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-4-(4-{[(3-fluorophenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.285938
• LogD (pH = 7.4): 4.285975
• Log P: 4.2859983
• Molar Refractivity: 133.2064 cm^3
• Polarizability: 51.09341 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.18
• LOG S: -8.18
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7