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

• ChemBase ID: 500326
• Molecular Formular: C20H21N5O2S2
• Molecular Mass: 427.54304
• Monoisotopic Mass: 427.11366694
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CSc2ccccc2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC1c1nccs1)CSc1ccccc1
• InChI: InChI=1S/C20H21N5O2S2/c26-18(14-29-16-5-2-1-3-6-16)23-15-11-22-24(12-15)13-19(27)25-9-4-7-17(25)20-21-8-10-28-20/h1-3,5-6,8,10-12,17H,4,7,9,13-14H2,(H,23,26)
• InChIKey: XYZZPQHLCSAHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.537801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8226708
• LogD (pH = 7.4): 1.8228209
• Log P: 1.8228532
• Molar Refractivity: 126.3643 cm^3
• Polarizability: 43.59345 Å^3
• Polar Surface Area: 80.12 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: 1.55
• LOG S: -5.27
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7