3-phenyl-N-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 845893
• Molecular Formular: C21H23N5O2S
• Molecular Mass: 409.50462
• Monoisotopic Mass: 409.157246
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncsc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cscn1)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O2S/c27-20(7-6-16-4-2-1-3-5-16)24-19-8-11-23-26(19)17-9-12-25(13-10-17)21(28)18-14-29-15-22-18/h1-5,8,11,14-15,17H,6-7,9-10,12-13H2,(H,24,27)
• InChIKey: LYEUEYZATKNKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1594586
• LogD (pH = 7.4): 2.1595325
• Log P: 2.1595337
• Molar Refractivity: 123.6298 cm^3
• Polarizability: 42.180878 Å^3
• Polar Surface Area: 80.12 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: 0.98
• LOG S: -6.47
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6