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

• ChemBase ID: 549712
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5OS/c1-16-22-14-19(28-16)15-25-11-8-18(9-12-25)26-20(7-10-23-26)24-21(27)13-17-5-3-2-4-6-17/h2-7,10,14,18H,8-9,11-13,15H2,1H3,(H,24,27)
• InChIKey: JRFAEQQWWZSKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2434568
• LogD (pH = 7.4): 1.5211873
• Log P: 2.2280233
• Molar Refractivity: 123.2965 cm^3
• Polarizability: 42.508236 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: 1.91
• LOG S: -5.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6