2-methyl-2-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)propanenitrile

• ChemBase编号: 412559
• 分子式: C15H13N5
• 平均质量: 263.29722
• 单一同位素质量: 263.11709544
• SMILES: n1nc2c([nH]1)cc(cn2)c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1cnc2c(c1)[nH]nn2)(C)C
• InChI: InChI=1S/C15H13N5/c1-15(2,9-16)12-5-3-10(4-6-12)11-7-13-14(17-8-11)19-20-18-13/h3-8H,1-2H3,(H,17,18,19,20)
• InChIKey: NQMWEYOHGAHKQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1713057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8416035
• LogD (pH = 7.4): 2.4378932
• Log P: 2.8505373
• 摩尔折射率: 77.9726 cm^3
• 极化性: 30.394947 Å^3
• 极化表面积: 78.25 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: 1.99
• LOG S: -3.08
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 2