1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(3-fluorophenyl)azepane

• ChemBase ID: 668230
• Molecular Formular: C18H21FN4S
• Molecular Mass: 344.4495432
• Monoisotopic Mass: 344.14709591
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C18H21FN4S/c1-12-16-17(22(2)21-12)20-18(24-16)23-10-5-3-4-9-15(23)13-7-6-8-14(19)11-13/h6-8,11,15H,3-5,9-10H2,1-2H3
• InChIKey: SVFRJDPDZPMUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(3-fluorophenyl)azepane
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(3-fluorophenyl)azepane
• Synonyms: 5-[2-(3-fluorophenyl)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): 4.6977987
• LogD (pH = 7.4): 4.6978846
• Log P: 4.6978855
• Molar Refractivity: 105.9698 cm^3
• Polarizability: 35.998753 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.08
• LOG S: -5.2
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2