4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 500046
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C17H21N3O4S/c1-25-12-5-15(21)19-9-6-17(7-10-19,16(22)23)20-8-4-13(18-20)14-3-2-11-24-14/h2-4,8,11H,5-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: MFXXXKVFGMQIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[3-(methylthio)propanoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.236302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22787586
• LogD (pH = 7.4): -1.4961232
• Log P: 1.5124024
• Molar Refractivity: 105.0444 cm^3
• Polarizability: 37.45882 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.52
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 6