2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 511963
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S2/c1-2-10-9-17-18-13(10)11-3-6-19(7-4-11)15(20)14-12(5-8-23-14)24(16,21)22/h5,8-9,11H,2-4,6-7H2,1H3,(H,17,18)(H2,16,21,22)
• InChIKey: GLAJNIPCXAMTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}thiophene-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.991159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1652992
• LogD (pH = 7.4): 1.1558341
• Log P: 1.1655611
• Molar Refractivity: 94.0473 cm^3
• Polarizability: 35.731415 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -2.31
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 4