N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 627639
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S1(=O)(=O)CC(N(C(=O)c2ccc(c3n[nH]cc3)cc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1n[nH]cc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O3S/c1-2-19(14-8-10-23(21,22)11-14)16(20)13-5-3-12(4-6-13)15-7-9-17-18-15/h3-7,9,14H,2,8,10-11H2,1H3,(H,17,18)
• InChIKey: VLAXYDBOFSDERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7452409
• LogD (pH = 7.4): 0.7453876
• Log P: 0.74538946
• Molar Refractivity: 88.681 cm^3
• Polarizability: 35.41287 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -2.73
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4