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

• ChemBase ID: 345483
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)c2ncsc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cscn1)n1ccc(n1)C(C)C
• InChI: InChI=1S/C16H20N4O3S/c1-11(2)12-3-6-20(18-12)16(15(22)23)4-7-19(8-5-16)14(21)13-9-24-10-17-13/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,22,23)
• InChIKey: XMASMPJSRXVTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.829042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07800263
• LogD (pH = 7.4): -1.6323124
• Log P: 1.4343574
• Molar Refractivity: 100.1079 cm^3
• Polarizability: 33.75055 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: 1.09
• LOG S: -2.67
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4