3-cyclohexyl-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 837528
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(n[nH]c2)C2CCCCC2)C=C1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H19N3O3S/c18-14(16-11-6-7-21(19,20)9-11)12-8-15-17-13(12)10-4-2-1-3-5-10/h6-8,10-11H,1-5,9H2,(H,15,17)(H,16,18)
• InChIKey: QYXSDPWMGCKIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.291232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6927489
• LogD (pH = 7.4): 0.6923122
• Log P: 0.6928669
• Molar Refractivity: 79.9753 cm^3
• Polarizability: 30.853748 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.4
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3