2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 678251
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: c12n(nc(n1)CC(=O)NCCc1cc(C(F)(F)F)ccc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N5O/c1-11-8-12(2)26-17(23-11)24-15(25-26)10-16(27)22-7-6-13-4-3-5-14(9-13)18(19,20)21/h3-5,8-9H,6-7,10H2,1-2H3,(H,22,27)
• InChIKey: YETFNUDUYAXTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.7543545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4138832
• LogD (pH = 7.4): 3.4138834
• Log P: 3.4138834
• 摩尔折射率: 106.3748 cm^3
• 极化性: 34.344456 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.02
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5