2-[3-(pyridin-4-yl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 391954
• 分子式: C12H14N8O
• 平均质量: 286.29256
• 单一同位素质量: 286.12905711
• SMILES: n1c(nn(c1CCn1nnnc1)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1CCn1cnnn1)c1ccncc1
• InChI: InChI=1S/C12H14N8O/c21-8-7-20-11(3-6-19-9-14-17-18-19)15-12(16-20)10-1-4-13-5-2-10/h1-2,4-5,9,21H,3,6-8H2
• InChIKey: MMMDYCZKFUFICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(pyridin-4-yl)-5-[2-(1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-pyridin-4-yl-5-[2-(1H-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.387447
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.50177526
• LogD (pH = 7.4): -0.5005339
• Log P: -0.500518
• 摩尔折射率: 109.7976 cm^3
• 极化性: 28.105328 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.12
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6