1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase ID: 525154
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1sc2c(n1)n(nc2C)C)C1CCCO1
• InChI: InChI=1S/C16H23N5O2S/c1-11-13-14(19(2)18-11)17-16(24-13)21-7-4-6-20(8-9-21)15(22)12-5-3-10-23-12/h12H,3-10H2,1-2H3
• InChIKey: QLVPOZMKSGNQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• Synonyms: 1,3-dimethyl-5-[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.94093
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0535207
• LogD (pH = 7.4): 1.0536134
• Log P: 1.0536146
• Molar Refractivity: 103.654 cm^3
• Polarizability: 35.34436 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.26
• LOG S: -3.28
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 2