4,5-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 587201
• 分子式: C22H18F3N5
• 平均质量: 409.4070296
• 单一同位素质量: 409.15143026
• SMILES: n1c(nc(c(c1c1cc(c2nn(cc2)Cc2cnccc2)ccc1)C)C)C(F)(F)F
• Canonical SMILES: Cc1c(C)nc(nc1c1cccc(c1)c1ccn(n1)Cc1cccnc1)C(F)(F)F
• InChI: InChI=1S/C22H18F3N5/c1-14-15(2)27-21(22(23,24)25)28-20(14)18-7-3-6-17(11-18)19-8-10-30(29-19)13-16-5-4-9-26-12-16/h3-12H,13H2,1-2H3
• InChIKey: FYRFPKRKKYVZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}-2-(trifluoromethyl)pyrimidine
• 别名: 4,5-dimethyl-6-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0987725
• LogD (pH = 7.4): 5.2406626
• Log P: 5.2429023
• 摩尔折射率: 118.8771 cm^3
• 极化性: 42.131584 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.19
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4