N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 754769
• 分子式: C17H15F3N6O
• 平均质量: 376.3358096
• 单一同位素质量: 376.12594379
• SMILES: n1(c2cc(C(=O)NCCc3nc(C(F)(F)F)cc(n3)C)ccc2)cnnc1
• Canonical SMILES: Cc1nc(CCNC(=O)c2cccc(c2)n2cnnc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N6O/c1-11-7-14(17(18,19)20)25-15(24-11)5-6-21-16(27)12-3-2-4-13(8-12)26-9-22-23-10-26/h2-4,7-10H,5-6H2,1H3,(H,21,27)
• InChIKey: DWFXTMRMAATHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.224816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4988273
• LogD (pH = 7.4): 1.4989791
• Log P: 1.498981
• 摩尔折射率: 103.8779 cm^3
• 极化性: 33.772686 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.17
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6