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

• ChemBase ID: 574399
• Molecular Formular: C17H27N5S
• Molecular Mass: 333.49478
• Monoisotopic Mass: 333.19871689
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CCCCCC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)N1CCCCCC1)C
• InChI: InChI=1S/C17H27N5S/c1-13-15-16(20(2)19-13)18-17(23-15)22-11-7-14(8-12-22)21-9-5-3-4-6-10-21/h14H,3-12H2,1-2H3
• InChIKey: JLOVTGRQSSFENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5892623
• LogD (pH = 7.4): 0.69022316
• Log P: 2.7977495
• Molar Refractivity: 106.9217 cm^3
• Polarizability: 36.74805 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -3.24
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 2