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

• ChemBase编号: 649153
• 分子式: C19H18F3N7O
• 平均质量: 417.3877296
• 单一同位素质量: 417.15249289
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H18F3N7O/c20-19(21,22)15-5-2-1-4-14(15)12-29-13-16(25-26-29)17(30)27-8-10-28(11-9-27)18-23-6-3-7-24-18/h1-7,13H,8-12H2
• InChIKey: BPTYHUXWCKGHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7977903
• LogD (pH = 7.4): 2.7998831
• Log P: 2.7999098
• 摩尔折射率: 115.5634 cm^3
• 极化性: 37.253883 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -4.75
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4