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

• ChemBase ID: 461301
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(c2n(c3ccc(cc3)OC)ccn2)nnn(c1)CC1CS(=O)(=O)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nnn(c1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H19N5O3S/c1-25-15-4-2-14(3-5-15)22-8-7-18-17(22)16-11-21(20-19-16)10-13-6-9-26(23,24)12-13/h2-5,7-8,11,13H,6,9-10,12H2,1H3
• InChIKey: NUZXCXPAIPRXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.90159774
• LogD (pH = 7.4): 0.93355
• Log P: 0.933976
• Molar Refractivity: 128.4078 cm^3
• Polarizability: 38.812008 Å^3
• Polar Surface Area: 91.9 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: 0.76
• LOG S: -2.57
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 5