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

• ChemBase ID: 671265
• Molecular Formular: C14H12FN3O3S
• Molecular Mass: 321.3267832
• Monoisotopic Mass: 321.05834048
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(n[nH]c2)c2cc(F)ccc2)C=C1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H12FN3O3S/c15-10-3-1-2-9(6-10)13-12(7-16-18-13)14(19)17-11-4-5-22(20,21)8-11/h1-7,11H,8H2,(H,16,18)(H,17,19)
• InChIKey: GYLDUMISAKCIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.04

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.64591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6237184
• LogD (pH = 7.4): 0.6213319
• Log P: 0.62377214
• Molar Refractivity: 79.1622 cm^3
• Polarizability: 31.215082 Å^3
• Polar Surface Area: 91.92 Å^2