1,4-dimethyl-2-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)piperazine

• ChemBase编号: 748336
• 分子式: C16H20F3N5
• 平均质量: 339.3587096
• 单一同位素质量: 339.16708033
• SMILES: c1(n(ncn1)c1cc(C(F)(F)F)ccc1)CC1N(CCN(C1)C)C
• Canonical SMILES: CN1CCN(C(C1)Cc1ncnn1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5/c1-22-6-7-23(2)14(10-22)9-15-20-11-21-24(15)13-5-3-4-12(8-13)16(17,18)19/h3-5,8,11,14H,6-7,9-10H2,1-2H3
• InChIKey: FFCXLYANUYPQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-2-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)piperazine
• IUPAC传统名: 1,4-dimethyl-2-({2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)piperazine
• 别名: 1,4-dimethyl-2-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11078675
• LogD (pH = 7.4): 1.6589845
• Log P: 2.4088557
• 摩尔折射率: 87.8569 cm^3
• 极化性: 32.661358 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.97
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4