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

• ChemBase ID: 656201
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3c(nn(c3)CCC)C)CN1C)scc2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2)C
• InChI: InChI=1S/C15H20N4O3S2/c1-4-6-19-8-11(10(2)17-19)15(20)16-12-9-18(3)24(21,22)13-5-7-23-14(12)13/h5,7-8,12H,4,6,9H2,1-3H3,(H,16,20)
• InChIKey: LMSHPGYAARNPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.064967
• LogD (pH = 7.4): 1.0651001
• Log P: 1.0651022
• Molar Refractivity: 103.9556 cm^3
• Polarizability: 35.64294 Å^3
• Polar Surface Area: 84.3 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: 1.56
• LOG S: -3.22
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4