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

• ChemBase ID: 546081
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2ccccc2)C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Cn1ncc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C20H21N5O2S/c26-18(25-10-5-4-8-17(25)20-21-9-11-28-20)14-24-13-16(12-22-24)23-19(27)15-6-2-1-3-7-15/h1-3,6-7,9,11-13,17H,4-5,8,10,14H2,(H,23,27)
• InChIKey: JJEBGMDNQWSXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1299562
• LogD (pH = 7.4): 2.130136
• Log P: 2.1301382
• Molar Refractivity: 119.2304 cm^3
• Polarizability: 40.51896 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: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -5.04
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5