1-{2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-1H-pyrazole

• ChemBase编号: 531963
• 分子式: C12H10F3N5
• 平均质量: 281.2365096
• 单一同位素质量: 281.08883001
• SMILES: c12n(c(nn2)CCn2nccc2)cccc1C(F)(F)F
• Canonical SMILES: FC(c1cccn2c1nnc2CCn1cccn1)(F)F
• InChI: InChI=1S/C12H10F3N5/c13-12(14,15)9-3-1-7-20-10(17-18-11(9)20)4-8-19-6-2-5-16-19/h1-3,5-7H,4,8H2
• InChIKey: METVYXOPKPBJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-1H-pyrazole
• IUPAC传统名: 1-{2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}pyrazole
• 别名: 3-[2-(1H-pyrazol-1-yl)ethyl]-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1390084
• LogD (pH = 7.4): 1.1394529
• Log P: 1.1394587
• 摩尔折射率: 79.6687 cm^3
• 极化性: 23.575243 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.0
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3