2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

• ChemBase ID: 755938
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H22N6S/c1-2-23-16(18-13-19-23)12-21-8-5-9-22(11-10-21)17-20-14-6-3-4-7-15(14)24-17/h3-4,6-7,13H,2,5,8-12H2,1H3
• InChIKey: AAZQVLVKYRJVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• Synonyms: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6431555
• LogD (pH = 7.4): 2.6539464
• Log P: 2.708633
• Molar Refractivity: 108.7118 cm^3
• Polarizability: 37.71519 Å^3
• Polar Surface Area: 50.08 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: 2.25
• LOG S: -2.61
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4