5-phenyl-2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2H-1,2,3,4-tetrazole

• ChemBase编号: 681947
• 分子式: C14H11N7
• 平均质量: 277.28404
• 单一同位素质量: 277.10759339
• SMILES: c1(n2c(nn1)cccc2)Cn1nc(nn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnn(n1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C14H11N7/c1-2-6-11(7-3-1)14-17-19-21(18-14)10-13-16-15-12-8-4-5-9-20(12)13/h1-9H,10H2
• InChIKey: PKFUFLQAVVWEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-phenyl-2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3,4-tetrazole
• 别名: 3-[(5-phenyl-2H-tetrazol-2-yl)methyl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9668424
• LogD (pH = 7.4): 1.9670362
• Log P: 1.9670388
• 摩尔折射率: 102.6704 cm^3
• 极化性: 29.09228 Å^3
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.31
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 3