2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 611686
• Molecular Formular: C18H18FN5OS
• Molecular Mass: 371.4318232
• Monoisotopic Mass: 371.12160944
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C18H18FN5OS/c19-13-5-3-11(4-6-13)14-8-21-23-16(14)12-2-1-7-24(9-12)18-22-15(10-26-18)17(20)25/h3-6,8,10,12H,1-2,7,9H2,(H2,20,25)(H,21,23)
• InChIKey: AWKWRYNABQTTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9095747
• LogD (pH = 7.4): 2.909726
• Log P: 2.9097276
• Molar Refractivity: 99.556 cm^3
• Polarizability: 37.517933 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -3.08
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4