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

• ChemBase ID: 724288
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)c1[nH]ncc1CC)S(=O)(=O)N
• InChI: InChI=1S/C18H24N4O4S/c1-3-12-11-20-21-17(12)13-6-8-22(9-7-13)18(23)15-10-14(27(19,24)25)4-5-16(15)26-2/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,20,21)(H2,19,24,25)
• InChIKey: BKFXMIKIEXDLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.231388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0948635
• LogD (pH = 7.4): 1.0944399
• Log P: 1.0950084
• Molar Refractivity: 103.6206 cm^3
• Polarizability: 39.50631 Å^3
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.98
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 5