2-[1-(3,4-dimethylphenyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 565586
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(c(cc1)C)C)c1cc2n(nnn2)cc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccc(c(c1)C)C)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C17H16N8O/c1-10-3-4-13(7-11(10)2)25-17(19-15(21-25)9-14(18)26)12-5-6-24-16(8-12)20-22-23-24/h3-8H,9H2,1-2H3,(H2,18,26)
• InChIKey: RIGFLRRRCMRTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,4-dimethylphenyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3,4-dimethylphenyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(3,4-dimethylphenyl)-5-tetrazolo[1,5-a]pyridin-7-yl-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.663669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8804204
• LogD (pH = 7.4): 2.8804264
• Log P: 2.8804264
• 摩尔折射率: 119.6613 cm^3
• 极化性: 36.428078 Å^3
• 极化表面积: 116.88 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: 1
• Log P: 1.73
• LOG S: -3.22
• 极化表面积: 116.88 Å^2
• 可自由旋转的化学键: 4