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

• ChemBase ID: 643032
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: c1(n(nc(n1)CC)C1CS(=O)(=O)CC1)c1oc(cc1)Cn1nccc1
• Canonical SMILES: CCc1nn(c(n1)c1ccc(o1)Cn1cccn1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N5O3S/c1-2-15-18-16(21(19-15)12-6-9-25(22,23)11-12)14-5-4-13(24-14)10-20-8-3-7-17-20/h3-5,7-8,12H,2,6,9-11H2,1H3
• InChIKey: BYZJEJFKKQOBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-ethyl-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{3-ethyl-5-[5-(pyrazol-1-ylmethyl)furan-2-yl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-ethyl-5-[5-(1H-pyrazol-1-ylmethyl)-2-furyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7311576
• LogD (pH = 7.4): 0.73127824
• Log P: 0.7312798
• Molar Refractivity: 124.8238 cm^3
• Polarizability: 36.04585 Å^3
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.39
• LOG S: -2.81
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 5