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

• ChemBase ID: 503075
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: n1n(c(nc1c1ccncc1)CCCn1nccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1CCCn1cccn1)c1ccncc1
• InChI: InChI=1S/C17H20N6O2S/c24-26(25)12-6-15(13-26)23-16(3-1-10-22-11-2-7-19-22)20-17(21-23)14-4-8-18-9-5-14/h2,4-5,7-9,11,15H,1,3,6,10,12-13H2
• InChIKey: WAVTVEOJALUVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(1H-pyrazol-1-yl)propyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[3-(pyrazol-1-yl)propyl]-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-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.33936453
• LogD (pH = 7.4): 0.3407639
• Log P: 0.34078175
• Molar Refractivity: 130.2381 cm^3
• Polarizability: 38.241302 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.07
• LOG S: -3.17
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 6