1-ethyl-3-methyl-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole

• ChemBase编号: 372035
• 分子式: C13H15N5
• 平均质量: 241.2917
• 单一同位素质量: 241.13274551
• SMILES: c1(c2c(nn(c2)CC)C)n2c(nn1)cccc2C
• Canonical SMILES: CCn1nc(c(c1)c1nnc2n1c(C)ccc2)C
• InChI: InChI=1S/C13H15N5/c1-4-17-8-11(10(3)16-17)13-15-14-12-7-5-6-9(2)18(12)13/h5-8H,4H2,1-3H3
• InChIKey: ULUNQJGPAKWOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-ethyl-3-methyl-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrazole
• 别名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-5-methyl[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): 0.93915814
• LogD (pH = 7.4): 0.9394636
• Log P: 0.9394675
• 摩尔折射率: 94.6474 cm^3
• 极化性: 26.615461 Å^3
• 极化表面积: 48.01 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.14
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 2