N-(1-{3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide

• ChemBase ID: 390828
• Molecular Formular: C24H24N6O3S
• Molecular Mass: 476.55076
• Monoisotopic Mass: 476.16305966
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cc(n3ncc(c3)NC(=O)COC)ccc2)CC1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H24N6O3S/c1-33-16-22(31)26-18-14-25-30(15-18)19-6-4-5-17(13-19)23(32)28-9-11-29(12-10-28)24-27-20-7-2-3-8-21(20)34-24/h2-8,13-15H,9-12,16H2,1H3,(H,26,31)
• InChIKey: FVUZBVRPPYJJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide
• IUPAC Traditional name: N-(1-{3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)-2-methoxyacetamide
• Synonyms: N-[1-(3-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090944
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9828987
• LogD (pH = 7.4): 2.9832714
• Log P: 2.9833612
• Molar Refractivity: 131.7005 cm^3
• Polarizability: 50.31253 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -6.33
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5