4-[3-(1-ethyl-1H-pyrazol-3-yl)phenyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 862530
• 分子式: C18H17F3N4
• 平均质量: 346.3495896
• 单一同位素质量: 346.14053122
• SMILES: n1c(nc(c(c1c1cc(c2nn(cc2)CC)ccc1)C)C)C(F)(F)F
• Canonical SMILES: CCn1ccc(n1)c1cccc(c1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4/c1-4-25-9-8-15(24-25)13-6-5-7-14(10-13)16-11(2)12(3)22-17(23-16)18(19,20)21/h5-10H,4H2,1-3H3
• InChIKey: WJKWZHIEVYNMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-pyrazol-3-yl)phenyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[3-(1-ethylpyrazol-3-yl)phenyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• 别名: 4-[3-(1-ethyl-1H-pyrazol-3-yl)phenyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.100499
• LogD (pH = 7.4): 5.1006107
• Log P: 5.100612
• 摩尔折射率: 101.17 cm^3
• 极化性: 35.286922 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.25
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3