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

• ChemBase ID: 576387
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: S1(=O)(=O)CC(Cn2nnc(c2)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)Cn1nnc(c1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H17N5O2S/c22-24(23)8-5-13(12-24)10-20-11-16(18-19-20)14-3-1-4-15(9-14)21-7-2-6-17-21/h1-4,6-7,9,11,13H,5,8,10,12H2
• InChIKey: KGGQZEHMURMVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -3.27
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.0366983
• LogD (pH = 7.4): 1.0367557
• Log P: 1.0367564
• Molar Refractivity: 102.3925 cm^3
• Polarizability: 36.939354 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5