1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}azepane

• ChemBase ID: 501716
• Molecular Formular: C12H18N4S
• Molecular Mass: 250.36312
• Monoisotopic Mass: 250.1252176
• SMILES: c12nc(sc1c(nn2C)C)N1CCCCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCCCC1)C
• InChI: InChI=1S/C12H18N4S/c1-9-10-11(15(2)14-9)13-12(17-10)16-7-5-3-4-6-8-16/h3-8H2,1-2H3
• InChIKey: GNLADFCPTHTXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}azepane
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}azepane
• Synonyms: 5-azepan-1-yl-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7708483
• LogD (pH = 7.4): 2.7709422
• Log P: 2.7709434
• Molar Refractivity: 81.4706 cm^3
• Polarizability: 26.74803 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.46
• LOG S: -3.13
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1