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

• ChemBase ID: 664682
• Molecular Formular: C18H22FN5S
• Molecular Mass: 359.4641832
• Monoisotopic Mass: 359.15799495
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C18H22FN5S/c1-13-16-17(22(2)21-13)20-18(25-16)24-9-5-8-23(10-11-24)12-14-6-3-4-7-15(14)19/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: DVCSLEKQEIMFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• Synonyms: 5-[4-(2-fluorobenzyl)-1,4-diazepan-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): 1.05793
• LogD (pH = 7.4): 2.7665098
• Log P: 3.250263
• Molar Refractivity: 110.4721 cm^3
• Polarizability: 37.528076 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -3.13
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3