2-methoxy-N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 750070
• Molecular Formular: C23H26N6O2S
• Molecular Mass: 450.55654
• Monoisotopic Mass: 450.1837951
• SMILES: c12n(c(c(n1)C)CN1CCC(n3c(NC(=O)c4c(OC)cccc4)ccn3)CC1)ccs2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H26N6O2S/c1-16-19(28-13-14-32-23(28)25-16)15-27-11-8-17(9-12-27)29-21(7-10-24-29)26-22(30)18-5-3-4-6-20(18)31-2/h3-7,10,13-14,17H,8-9,11-12,15H2,1-2H3,(H,26,30)
• InChIKey: ASPZRUIJWIGFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methoxy-N-{2-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methoxy-N-(1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13706027
• LogD (pH = 7.4): 1.5709453
• Log P: 2.0472658
• Molar Refractivity: 148.1985 cm^3
• Polarizability: 47.053238 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.31
• LOG S: -5.49
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 5