2-phenyl-N-{1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase ID: 433179
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(n(ncc1)C1CCN(Cc2nccs2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5OS/c26-19(14-16-4-2-1-3-5-16)23-18-6-9-22-25(18)17-7-11-24(12-8-17)15-20-21-10-13-27-20/h1-6,9-10,13,17H,7-8,11-12,14-15H2,(H,23,26)
• InChIKey: NCQQEUJOKMQRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50859237
• LogD (pH = 7.4): 1.8917422
• Log P: 2.0456855
• Molar Refractivity: 118.3987 cm^3
• Polarizability: 40.7506 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -4.88
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6