3-cyclopropyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 819389
• Molecular Formular: C14H16N4O3S2
• Molecular Mass: 352.43184
• Monoisotopic Mass: 352.06638239
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1cc(n[nH]1)C1CC1)scc2
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C14H16N4O3S2/c1-18-7-11(13-12(4-5-22-13)23(18,20)21)15-14(19)10-6-9(16-17-10)8-2-3-8/h4-6,8,11H,2-3,7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: CPDVTEXVFAGJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.706409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7617752
• LogD (pH = 7.4): 0.759805
• Log P: 0.7618932
• Molar Refractivity: 86.7437 cm^3
• Polarizability: 33.18799 Å^3
• Polar Surface Area: 95.16 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: 2.31
• LOG S: -3.74
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3