5-[3-(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyrimidine

• ChemBase编号: 779816
• 分子式: C20H14F3N5
• 平均质量: 381.3538696
• 单一同位素质量: 381.12013013
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cn1)Cn1ccc(n1)c1cccc(c1)c1cncnc1)(F)F
• InChI: InChI=1S/C20H14F3N5/c21-20(22,23)19-5-4-14(9-26-19)12-28-7-6-18(27-28)16-3-1-2-15(8-16)17-10-24-13-25-11-17/h1-11,13H,12H2
• InChIKey: IRJOISOVQITZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazol-3-yl)phenyl]pyrimidine
• IUPAC传统名: 5-[3-(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrazol-3-yl)phenyl]pyrimidine
• 别名: 5-[3-(1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-1H-pyrazol-3-yl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9282296
• LogD (pH = 7.4): 3.928394
• Log P: 3.928396
• 摩尔折射率: 109.5835 cm^3
• 极化性: 38.60515 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.62
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4