N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase编号: 734808
• 分子式: C18H23F3N6O4S
• 平均质量: 476.4732296
• 单一同位素质量: 476.14535891
• SMILES: S(=O)(=O)(N(CCn1nnc(C(=O)N2CCN(CC2)C)c1)C)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCN(S(=O)(=O)c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C18H23F3N6O4S/c1-24-7-10-26(11-8-24)17(28)16-13-27(23-22-16)12-9-25(2)32(29,30)15-5-3-14(4-6-15)31-18(19,20)21/h3-6,13H,7-12H2,1-2H3
• InChIKey: ICDAXRYREVZLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}-4-(trifluoromethoxy)benzenesulfonamide
• 别名: N-methyl-N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-4-(trifluoromethoxy)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6871638
• LogD (pH = 7.4): 1.7707027
• Log P: 1.8374077
• 摩尔折射率: 116.9789 cm^3
• 极化性: 41.57935 Å^3
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.94
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 6