3-[3-(2-methoxyethyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 763870
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: n1(c(nc(n1)CCOC)CCCn1nccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: COCCc1nn(c(n1)CCCn1cccn1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H23N5O3S/c1-23-10-5-14-17-15(4-2-8-19-9-3-7-16-19)20(18-14)13-6-11-24(21,22)12-13/h3,7,9,13H,2,4-6,8,10-12H2,1H3
• InChIKey: AOGZQDGMUOQBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxyethyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-(2-methoxyethyl)-5-[3-(pyrazol-1-yl)propyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-methoxyethyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.30813444
• LogD (pH = 7.4): -0.30758715
• Log P: -0.30758017
• Molar Refractivity: 112.7611 cm^3
• Polarizability: 35.064194 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.98
• LOG S: -2.25
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 8