4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(cyclopropanesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 862980
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N1CCC(n2nc(cc2)C(C)(C)C)(C(=O)O)CC1)C1CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)C1CC1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C16H25N3O4S/c1-15(2,3)13-6-9-19(17-13)16(14(20)21)7-10-18(11-8-16)24(22,23)12-4-5-12/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,20,21)
• InChIKey: PQMAEFFOZGXVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(cyclopropanesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(cyclopropanesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(cyclopropylsulfonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6874251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2965931
• LogD (pH = 7.4): -1.7703162
• Log P: 1.3554925
• Molar Refractivity: 100.1618 cm^3
• Polarizability: 35.45207 Å^3
• Polar Surface Area: 92.5 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: 2.03
• LOG S: -3.13
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4