3-(2,5-dimethylphenyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole

• ChemBase编号: 713199
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: c1(c2c(c3c(ccc(c3)C)C)n[nH]c2)n2c(nn1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1c1nnc2n1cccc2)C
• InChI: InChI=1S/C17H15N5/c1-11-6-7-12(2)13(9-11)16-14(10-18-20-16)17-21-19-15-5-3-4-8-22(15)17/h3-10H,1-2H3,(H,18,20)
• InChIKey: HJUPRSKQUCMMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylphenyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• IUPAC传统名: 3-(2,5-dimethylphenyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• 别名: 3-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.180303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1878467
• LogD (pH = 7.4): 3.1879683
• Log P: 3.1879704
• 摩尔折射率: 99.7882 cm^3
• 极化性: 34.016083 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.93
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2