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

• ChemBase编号: 495070
• 分子式: C15H18F3N7O
• 平均质量: 369.3449296
• 单一同位素质量: 369.15249289
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CCn1ncnc1
• InChI: InChI=1S/C15H18F3N7O/c1-11-8-12(15(16,17)18)22-14(21-11)24-6-4-23(5-7-24)13(26)2-3-25-10-19-9-20-25/h8-10H,2-7H2,1H3
• InChIKey: LSZQUCFLAMBLJG-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-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9558902
• LogD (pH = 7.4): 0.9585423
• Log P: 0.9585762
• 摩尔折射率: 99.8872 cm^3
• 极化性: 31.66947 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.77
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5