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

• ChemBase ID: 713549
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N1CCC(n2nc(cc2)C(C)C)(C(=O)O)CC1)C1CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)S(=O)(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C15H23N3O4S/c1-11(2)13-5-8-18(16-13)15(14(19)20)6-9-17(10-7-15)23(21,22)12-3-4-12/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,19,20)
• InChIKey: YDPKBWBEGSGYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropanesulfonyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropanesulfonyl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclopropylsulfonyl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6463604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9115858
• LogD (pH = 7.4): -2.3480344
• Log P: 0.7585677
• Molar Refractivity: 95.6608 cm^3
• Polarizability: 33.62503 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: 1.68
• LOG S: -2.73
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4