N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 437317
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C20H21N3O3S/c1-12-6-4-5-7-16(12)23-14(3)15(10-21-23)13(2)22-20(24)19-18-17(11-27-19)25-8-9-26-18/h4-7,10-11,13H,8-9H2,1-3H3,(H,22,24)
• InChIKey: CDDPFKBRBYHVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4133317
• LogD (pH = 7.4): 3.413424
• Log P: 3.4134254
• Molar Refractivity: 105.4644 cm^3
• Polarizability: 40.01582 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.03
• LOG S: -6.27
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4