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

• ChemBase ID: 695219
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(n(nc(n1)c1ccncc1)C1CS(=O)(=O)CC1)Cn1c(ncc1)C
• Canonical SMILES: Cc1nccn1Cc1nc(nn1C1CCS(=O)(=O)C1)c1ccncc1
• InChI: InChI=1S/C16H18N6O2S/c1-12-18-7-8-21(12)10-15-19-16(13-2-5-17-6-3-13)20-22(15)14-4-9-25(23,24)11-14/h2-3,5-8,14H,4,9-11H2,1H3
• InChIKey: DFTWHIIRWHXTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2-methyl-1H-imidazol-1-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[(2-methylimidazol-1-yl)methyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 4-{1-(1,1-dioxidotetrahydro-3-thienyl)-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2725211
• LogD (pH = 7.4): -0.40755144
• Log P: -0.17936125
• Molar Refractivity: 114.1725 cm^3
• Polarizability: 36.413116 Å^3
• Polar Surface Area: 95.56 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: -0.75
• LOG S: -2.48
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 4