2-[5-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]benzonitrile

• ChemBase编号: 713738
• 分子式: C20H13N7O
• 平均质量: 367.36352
• 单一同位素质量: 367.11815807
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c2oc(cc2)c2c(C#N)cccc2)c1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)c1nnn(c1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C20H13N7O/c21-11-14-5-1-2-6-15(14)17-8-9-18(28-17)16-12-26(25-22-16)13-20-24-23-19-7-3-4-10-27(19)20/h1-10,12H,13H2
• InChIKey: BLTXMUPAFHRJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazol-4-yl)furan-2-yl]benzonitrile
• 别名: 2-{5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-furyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1600478
• LogD (pH = 7.4): 2.1603625
• Log P: 2.1603665
• 摩尔折射率: 115.243 cm^3
• 极化性: 40.315243 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.7
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 4