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

• ChemBase ID: 737566
• Molecular Formular: C17H20FN5S
• Molecular Mass: 345.4376032
• Monoisotopic Mass: 345.14234489
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H20FN5S/c1-12-15-16(21(2)20-12)19-17(24-15)23-9-3-8-22(10-11-23)14-6-4-13(18)5-7-14/h4-7H,3,8-11H2,1-2H3
• InChIKey: QVTBYHVRFMSWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.4167771
• Log P: 3.4169102
• Molar Refractivity: 106.358 cm^3
• Polarizability: 35.3196 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4064665

供应商提供(Chembridge)

• Log P: 2.64
• LOG S: -3.97
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0