2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-ylformamido}acetic acid

• ChemBase ID: 792409
• Molecular Formular: C14H15N3O5S
• Molecular Mass: 337.351
• Monoisotopic Mass: 337.0732416
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: O=C(c1scc2c1OCCO2)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C14H15N3O5S/c1-6-9(7(2)17-16-6)10(14(19)20)15-13(18)12-11-8(5-23-12)21-3-4-22-11/h5,10H,3-4H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: TVCSGZAVBCTMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-ylformamido}acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)({2H,3H-thieno[3,4-b][1,4]dioxin-5-ylformamido})acetic acid
• Synonyms: [(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)amino](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6951246
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5004212
• LogD (pH = 7.4): -2.861162
• Log P: -0.05097081
• Molar Refractivity: 81.7515 cm^3
• Polarizability: 30.494444 Å^3
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.15
• LOG S: -2.64
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 4