3-(1H-pyrazol-5-yl)-1-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperidine

• ChemBase ID: 842149
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: S(=O)(=O)(c1c(C(=O)N2CC(c3[nH]ncc3)CCC2)scc1)N1CCCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H22N4O3S2/c22-17(20-8-3-4-13(12-20)14-5-7-18-19-14)16-15(6-11-25-16)26(23,24)21-9-1-2-10-21/h5-7,11,13H,1-4,8-10,12H2,(H,18,19)
• InChIKey: UVGRLLBNPUEVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-5-yl)-1-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperidine
• IUPAC Traditional name: 3-(2H-pyrazol-3-yl)-1-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperidine
• Synonyms: 3-(1H-pyrazol-5-yl)-1-{[3-(pyrrolidin-1-ylsulfonyl)-2-thienyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1021178
• LogD (pH = 7.4): 1.102275
• Log P: 1.1022773
• Molar Refractivity: 101.6407 cm^3
• Polarizability: 38.748665 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.91
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3