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

• ChemBase编号: 361486
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: n1nn(cc1C1COCC1)CCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCn2nnc(c2)C2CCOC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5O/c1-9-6-12(14(15,16)17)19-13(18-9)2-4-22-7-11(20-21-22)10-3-5-23-8-10/h6-7,10H,2-5,8H2,1H3
• InChIKey: TWYOPVRCCBVHKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9656802
• LogD (pH = 7.4): 1.9659364
• Log P: 1.9659396
• 摩尔折射率: 87.5858 cm^3
• 极化性: 27.905666 Å^3
• 极化表面积: 65.72 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: 0.79
• LOG S: -2.26
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4