2-(3-{1-[(6-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 747151
• 分子式: C21H16F3N5
• 平均质量: 395.3804496
• 单一同位素质量: 395.1357802
• SMILES: n1n(ccc1c1cc(c2nc(C(F)(F)F)ccn2)ccc1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)Cn1ccc(n1)c1cccc(c1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C21H16F3N5/c1-14-4-2-7-17(26-14)13-29-11-9-18(28-29)15-5-3-6-16(12-15)20-25-10-8-19(27-20)21(22,23)24/h2-12H,13H2,1H3
• InChIKey: CDLDMFOYINIGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(6-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(3-{1-[(6-methylpyridin-2-yl)methyl]pyrazol-3-yl}phenyl)-4-(trifluoromethyl)pyrimidine
• 别名: 2-(3-{1-[(6-methyl-2-pyridinyl)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): 4.6584353
• LogD (pH = 7.4): 4.898081
• Log P: 4.902206
• 摩尔折射率: 123.9277 cm^3
• 极化性: 39.713066 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: 3.72
• LOG S: -3.96
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4