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

• ChemBase ID: 363579
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)C(=O)Nc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)NC(=O)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H21N5O2S/c1-12-11-24-16(18-12)19-14(22)15(23)21-9-3-2-5-13(21)6-10-20-8-4-7-17-20/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H,18,19,22)
• InChIKey: JWTQVLVLBWERHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.936193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4848949
• LogD (pH = 7.4): 1.4838462
• Log P: 1.4850466
• Molar Refractivity: 103.2747 cm^3
• Polarizability: 34.602745 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.6
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5