2-(4-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 337693
• Molecular Formular: C21H18F2N6OS
• Molecular Mass: 440.4690264
• Monoisotopic Mass: 440.12308667
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2nnn(c2)Cc2c(F)cccc2F)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18F2N6OS/c22-15-4-3-5-16(23)14(15)12-29-13-18(25-26-29)20(30)27-8-10-28(11-9-27)21-24-17-6-1-2-7-19(17)31-21/h1-7,13H,8-12H2
• InChIKey: SAJVQNDNLPPMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 2-(4-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2762127
• LogD (pH = 7.4): 4.27666
• Log P: 4.2766657
• Molar Refractivity: 123.9562 cm^3
• Polarizability: 42.52626 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -5.55
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4