1-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 407244
• 分子式: C15H16N8O3
• 平均质量: 356.33934
• 单一同位素质量: 356.13453641
• SMILES: n12c(C(=O)N3CC(Cn4nnc(c4)C(=O)O)CCC3)cccc2nnn1
• Canonical SMILES: O=C(c1cccc2n1nnn2)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H16N8O3/c24-14(12-4-1-5-13-17-18-20-23(12)13)21-6-2-3-10(7-21)8-22-9-11(15(25)26)16-19-22/h1,4-5,9-10H,2-3,6-8H2,(H,25,26)
• InChIKey: YIWSRNXGSIVJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(tetrazolo[1,5-a]pyridin-5-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0245788
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0169568
• LogD (pH = 7.4): -3.0482466
• Log P: 0.42338353
• 摩尔折射率: 113.2849 cm^3
• 极化性: 32.778847 Å^3
• 极化表面积: 131.4 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: 8
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.51
• 极化表面积: 131.4 Å^2
• 可自由旋转的化学键: 4