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

• ChemBase编号: 485320
• 分子式: C18H23F3N6O3S
• 平均质量: 460.4738296
• 单一同位素质量: 460.15044429
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1)N(CCn1nnc(C(=O)N2CCN(CC2)C)c1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCN(S(=O)(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H23F3N6O3S/c1-24-6-9-26(10-7-24)17(28)16-13-27(23-22-16)11-8-25(2)31(29,30)15-5-3-4-14(12-15)18(19,20)21/h3-5,12-13H,6-11H2,1-2H3
• InChIKey: HEMFQSSROMALJI-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}-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-N-{2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}-3-(trifluoromethyl)benzenesulfonamide
• 别名: N-methyl-N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-3-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13390069
• LogD (pH = 7.4): 1.2174395
• Log P: 1.2841446
• 摩尔折射率: 119.8823 cm^3
• 极化性: 40.807217 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.25
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5