({4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine

• ChemBase ID: 792962
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: c1(n(nc(n1)C)C1Cc2c(C1)cccc2)c1nc(sc1)CN(C)C
• Canonical SMILES: CN(Cc1scc(n1)c1nc(nn1C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C18H21N5S/c1-12-19-18(16-11-24-17(20-16)10-22(2)3)23(21-12)15-8-13-6-4-5-7-14(13)9-15/h4-7,11,15H,8-10H2,1-3H3
• InChIKey: OHWGSTFQOHJPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• Synonyms: ({4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8149945
• LogD (pH = 7.4): 3.2302926
• Log P: 3.3988926
• Molar Refractivity: 118.915 cm^3
• Polarizability: 37.279575 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.25
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4