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

• ChemBase编号: 629588
• 分子式: C22H23F3N6O
• 平均质量: 444.4528296
• 单一同位素质量: 444.18854405
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H23F3N6O/c1-16-5-4-8-26-19(16)14-29-9-11-30(12-10-29)21(32)20-15-31(28-27-20)13-17-6-2-3-7-18(17)22(23,24)25/h2-8,15H,9-14H2,1H3
• InChIKey: MYYGGKMMHYEHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)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): 2.894964
• LogD (pH = 7.4): 3.2481668
• Log P: 3.255208
• 摩尔折射率: 125.4293 cm^3
• 极化性: 41.99894 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.44
• LOG S: -3.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5