2-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 425881
• 分子式: C20H16F3N5O
• 平均质量: 399.3691496
• 单一同位素质量: 399.13069482
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2nc(C(F)(F)F)ccn2)ccc1
• Canonical SMILES: Cc1onc(c1Cn1ccc(n1)c1cccc(c1)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C20H16F3N5O/c1-12-16(13(2)29-27-12)11-28-9-7-17(26-28)14-4-3-5-15(10-14)19-24-8-6-18(25-19)20(21,22)23/h3-10H,11H2,1-2H3
• InChIKey: SGJPSBPRKAGEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5964284
• LogD (pH = 7.4): 4.5965924
• Log P: 4.5965943
• 摩尔折射率: 123.1985 cm^3
• 极化性: 38.422554 Å^3
• 极化表面积: 69.63 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: 3.13
• LOG S: -4.79
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4