5-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 624539
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(Cc3nnc[nH]3)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C14H16N8O/c23-14(10-1-2-11-12(7-10)18-20-17-11)22-5-3-21(4-6-22)8-13-15-9-16-19-13/h1-2,7,9H,3-6,8H2,(H,15,16,19)(H,17,18,20)
• InChIKey: BVOJPXOSLWIPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.189523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.87821496
• LogD (pH = 7.4): -0.8995648
• Log P: -0.8348879
• 摩尔折射率: 86.0906 cm^3
• 极化性: 32.158905 Å^3
• 极化表面积: 106.69 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: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.31
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 3