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

• ChemBase ID: 660500
• Molecular Formular: C23H29N5OS
• Molecular Mass: 423.57426
• Monoisotopic Mass: 423.20928157
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(cs2)C(C)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1scc(n1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H29N5OS/c1-17(2)20-16-30-23(25-20)15-27-12-9-19(10-13-27)28-21(8-11-24-28)26-22(29)14-18-6-4-3-5-7-18/h3-8,11,16-17,19H,9-10,12-15H2,1-2H3,(H,26,29)
• InChIKey: ISHDRJPUYQVGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7033194
• LogD (pH = 7.4): 3.2019615
• Log P: 3.4205778
• Molar Refractivity: 132.1916 cm^3
• Polarizability: 46.18672 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: 2.84
• LOG S: -6.31
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6