2-methyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-[1,2,4]triazolo[1,5-a]pyridine

• ChemBase编号: 636154
• 分子式: C15H13N5
• 平均质量: 263.29722
• 单一同位素质量: 263.11709544
• SMILES: n12c(nc(n1)C)ccc(c2)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: Cc1nn2c(n1)ccc(c2)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H13N5/c1-10-17-14-4-3-11(9-20(14)18-10)12-5-7-16-15-13(12)6-8-19(15)2/h3-9H,1-2H3
• InChIKey: MDESDUBMLIKMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-[1,2,4]triazolo[1,5-a]pyridine
• IUPAC传统名: 2-methyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-[1,2,4]triazolo[1,5-a]pyridine
• 别名: 2-methyl-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)[1,2,4]triazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9079552
• LogD (pH = 7.4): 2.9254391
• Log P: 2.925667
• 摩尔折射率: 88.2912 cm^3
• 极化性: 30.543293 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.62
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 1