1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 378317
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2nc(cs2)C(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1scc(n1)C(C)C)n1cccn1
• InChI: InChI=1S/C16H20N4O3S/c1-11(2)12-10-24-13(18-12)14(21)19-8-4-16(5-9-19,15(22)23)20-7-3-6-17-20/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,22,23)
• InChIKey: SPKAVFAHEGPLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-isopropyl-1,3-thiazole-2-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5732646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30937117
• LogD (pH = 7.4): -1.7307948
• Log P: 1.4862853
• Molar Refractivity: 99.9571 cm^3
• Polarizability: 33.754627 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -2.94
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4