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

• ChemBase ID: 537991
• Molecular Formular: C19H20F2N6OS
• Molecular Mass: 418.4635064
• Monoisotopic Mass: 418.13873673
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H20F2N6OS/c1-13-22-14(12-29-13)9-25-5-7-26(8-6-25)19(28)18-11-27(24-23-18)10-15-16(20)3-2-4-17(15)21/h2-4,11-12H,5-10H2,1H3
• InChIKey: DRBYVHXVGMAKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0128937
• LogD (pH = 7.4): 2.146866
• Log P: 2.148872
• Molar Refractivity: 116.6532 cm^3
• Polarizability: 39.09813 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.74
• LOG S: -2.98
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5