4,6-dimethyl-1-({1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 550651
• 分子式: C16H14F3N5O2
• 平均质量: 365.3098696
• 单一同位素质量: 365.10995937
• SMILES: n1(c(=O)nc(cc1C)C)Cc1n(ncn1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)Cc1ncnn1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H14F3N5O2/c1-10-7-11(2)23(15(25)22-10)8-14-20-9-21-24(14)12-3-5-13(6-4-12)26-16(17,18)19/h3-7,9H,8H2,1-2H3
• InChIKey: JPENTXMNZLJGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-({1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-({2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl}methyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-({1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}methyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6632898
• LogD (pH = 7.4): 2.6634653
• Log P: 2.6634674
• 摩尔折射率: 84.8168 cm^3
• 极化性: 32.256603 Å^3
• 极化表面积: 72.61 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: 2.21
• LOG S: -3.75
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5