1-ethyl-5-methyl-4-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrazole

• ChemBase编号: 586787
• 分子式: C13H12F3N5
• 平均质量: 295.2630896
• 单一同位素质量: 295.10448007
• SMILES: c1(n2c(c(C(F)(F)F)ccc2)nn1)c1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1nnc2n1cccc2C(F)(F)F
• InChI: InChI=1S/C13H12F3N5/c1-3-21-8(2)9(7-17-21)11-18-19-12-10(13(14,15)16)5-4-6-20(11)12/h4-7H,3H2,1-2H3
• InChIKey: BVVVMCRRIXCBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-4-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-methyl-4-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazole
• 别名: 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-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): 1.685849
• LogD (pH = 7.4): 1.6859446
• Log P: 1.6859459
• 摩尔折射率: 96.0296 cm^3
• 极化性: 25.995184 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.91
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 2