N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 857578
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: S1(=O)(=O)CC(NC(=O)c2ccc(c3n[nH]cc3)cc2)C=C1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H13N3O3S/c18-14(16-12-6-8-21(19,20)9-12)11-3-1-10(2-4-11)13-5-7-15-17-13/h1-8,12H,9H2,(H,15,17)(H,16,18)
• InChIKey: VRHNDQISNZYARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48092127
• LogD (pH = 7.4): 0.4810683
• Log P: 0.48107025
• Molar Refractivity: 78.9458 cm^3
• Polarizability: 31.492443 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: -0.03
• LOG S: -2.7
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3