N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 690826
• Molecular Formular: C10H13N3O3S
• Molecular Mass: 255.29352
• Monoisotopic Mass: 255.06776229
• SMILES: c1(c(n(nc1)C)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1cnn(c1C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C10H13N3O3S/c1-7-9(5-11-13(7)2)10(14)12-8-3-4-17(15,16)6-8/h3-5,8H,6H2,1-2H3,(H,12,14)
• InChIKey: VGQRGXGIHSFPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,5-dimethylpyrazole-4-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8616905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2288156
• LogD (pH = 7.4): -1.2287688
• Log P: -1.2287681
• Molar Refractivity: 74.5473 cm^3
• Polarizability: 24.18461 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.1
• LOG S: -1.43
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 2