2-(5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 578352
• Molecular Formular: C14H15N3O4S
• Molecular Mass: 321.3516
• Monoisotopic Mass: 321.07832698
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C14H15N3O4S/c18-2-1-17-10-7-16(6-9(10)5-15-17)14(19)13-12-11(8-22-13)20-3-4-21-12/h5,8,18H,1-4,6-7H2
• InChIKey: XOQINPGYHPJXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• Synonyms: 2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1693393
• LogD (pH = 7.4): -0.16928892
• Log P: -0.16928828
• Molar Refractivity: 91.0175 cm^3
• Polarizability: 29.873972 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -2.97
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3