1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 552893
• 分子式: C14H17F3N8O
• 平均质量: 370.3329896
• 单一同位素质量: 370.14774186
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CCn2nnnc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C14H17F3N8O/c1-10-8-11(14(15,16)17)20-13(19-10)24-6-4-23(5-7-24)12(26)2-3-25-9-18-21-22-25/h8-9H,2-7H2,1H3
• InChIKey: JUIQQBDSAGRQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{4-[3-(1H-tetrazol-1-yl)propanoyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5942585
• LogD (pH = 7.4): 0.59667087
• Log P: 0.5967017
• 摩尔折射率: 99.2863 cm^3
• 极化性: 30.904339 Å^3
• 极化表面积: 92.93 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: 1.3
• LOG S: -3.01
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5