1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase编号: 841262
• 分子式: C20H22F3N7O
• 平均质量: 433.4301896
• 单一同位素质量: 433.18379302
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H22F3N7O/c1-27-7-6-24-18(27)14-28-8-10-29(11-9-28)19(31)17-13-30(26-25-17)12-15-4-2-3-5-16(15)20(21,22)23/h2-7,13H,8-12,14H2,1H3
• InChIKey: WBXMPLFFSVFWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.468298
• LogD (pH = 7.4): 2.0367942
• Log P: 2.0563595
• 摩尔折射率: 120.2457 cm^3
• 极化性: 39.788586 Å^3
• 极化表面积: 72.08 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: 7
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.27
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5