N-[1-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide

• ChemBase ID: 330045
• Molecular Formular: C23H28FN5OS
• Molecular Mass: 441.5647232
• Monoisotopic Mass: 441.19985976
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(cs2)c2ccc(cc2)F)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1scc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H28FN5OS/c1-16(2)13-22(30)27-21-7-10-25-29(21)19-8-11-28(12-9-19)14-23-26-20(15-31-23)17-3-5-18(24)6-4-17/h3-7,10,15-16,19H,8-9,11-14H2,1-2H3,(H,27,30)
• InChIKey: IMKWRHRDBSRHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide
• IUPAC Traditional name: N-[2-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
• Synonyms: N-[1-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.828629
• LogD (pH = 7.4): 3.4656718
• Log P: 3.819247
• Molar Refractivity: 132.4339 cm^3
• Polarizability: 47.27789 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -6.66
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6