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

• ChemBase ID: 703082
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)C1CS(=O)(=O)CC1)c1[nH]ccc1
• Canonical SMILES: COc1ccccc1Cc1nc(n(n1)C1CCS(=O)(=O)C1)c1[nH]ccc1
• InChI: InChI=1S/C18H20N4O3S/c1-25-16-7-3-2-5-13(16)11-17-20-18(15-6-4-9-19-15)22(21-17)14-8-10-26(23,24)12-14/h2-7,9,14,19H,8,10-12H2,1H3
• InChIKey: WWZZCMVWGMRQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2-methoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{3-[(2-methoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-methoxybenzyl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.57
• LOG S: -2.4
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 120.2339 cm^3
• Polarizability: 38.921272 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.703816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5920577
• LogD (pH = 7.4): 1.5920802
• Log P: 1.5920806