2-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 388143
• 分子式: C15H12ClF3N6
• 平均质量: 368.7441896
• 单一同位素质量: 368.07640675
• SMILES: n1nn(cc1c1cnc(cc1)Cl)CCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCn2nnc(c2)c2ccc(nc2)Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12ClF3N6/c1-9-6-12(15(17,18)19)22-14(21-9)4-5-25-8-11(23-24-25)10-2-3-13(16)20-7-10/h2-3,6-8H,4-5H2,1H3
• InChIKey: UPVLOYVBVALGTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4028888
• LogD (pH = 7.4): 3.4031444
• Log P: 3.4031475
• 摩尔折射率: 97.472 cm^3
• 极化性: 32.510075 Å^3
• 极化表面积: 69.38 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: 2.2
• LOG S: -3.77
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4