3-{5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 476879
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: c1(n(nc(n1)C1CCOCC1)C1CS(=O)(=O)CC1)Cn1nccc1C
• Canonical SMILES: Cc1ccnn1Cc1nc(nn1C1CCS(=O)(=O)C1)C1CCOCC1
• InChI: InChI=1S/C16H23N5O3S/c1-12-2-6-17-20(12)10-15-18-16(13-3-7-24-8-4-13)19-21(15)14-5-9-25(22,23)11-14/h2,6,13-14H,3-5,7-11H2,1H3
• InChIKey: SOUFJCKTVORPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[(5-methylpyrazol-1-yl)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.27351165
• LogD (pH = 7.4): -0.27309892
• Log P: -0.27309364
• Molar Refractivity: 116.0543 cm^3
• Polarizability: 36.17923 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.76
• LOG S: -2.52
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 4