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

• ChemBase ID: 546199
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(n(ncc1)C1CCN(Cc2nccs2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nccs1)CCc1ccccc1
• InChI: InChI=1S/C21H25N5OS/c27-20(7-6-17-4-2-1-3-5-17)24-19-8-11-23-26(19)18-9-13-25(14-10-18)16-21-22-12-15-28-21/h1-5,8,11-12,15,18H,6-7,9-10,13-14,16H2,(H,24,27)
• InChIKey: IHJOYWBKGPMWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9530512
• LogD (pH = 7.4): 2.336277
• Log P: 2.4902542
• Molar Refractivity: 122.9997 cm^3
• Polarizability: 42.591286 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: 1.97
• LOG S: -5.28
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7