5-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-indole

• ChemBase编号: 768246
• 分子式: C14H10F3N3
• 平均质量: 277.2445096
• 单一同位素质量: 277.082682
• SMILES: c1(c2nc(C(F)(F)F)ccn2)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H10F3N3/c1-8-2-3-11-9(6-8)10(7-19-11)13-18-5-4-12(20-13)14(15,16)17/h2-7,19H,1H3
• InChIKey: PODGNJPUGMJWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-indole
• IUPAC传统名: 5-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-indole
• 别名: 5-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 13.798435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.282496
• LogD (pH = 7.4): 4.2825046
• Log P: 4.282505
• 摩尔折射率: 79.8628 cm^3
• 极化性: 26.732016 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.01
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1