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

• ChemBase编号: 364249
• 分子式: C18H21F3N6O2
• 平均质量: 410.3935496
• 单一同位素质量: 410.1678086
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(C(F)(F)F)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N6O2/c1-25-7-9-26(10-8-25)17(29)15-12-27(24-23-15)6-5-22-16(28)13-3-2-4-14(11-13)18(19,20)21/h2-4,11-12H,5-10H2,1H3,(H,22,28)
• InChIKey: OMJPOMVRTQTADF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.568049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15482014
• LogD (pH = 7.4): 1.2383709
• Log P: 1.305078
• 摩尔折射率: 111.9061 cm^3
• 极化性: 36.47157 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.16
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5