5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 865759
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H20N6O/c24-17(13-5-6-15-16(12-13)20-21-19-15)23-10-2-1-4-14(23)7-11-22-9-3-8-18-22/h3,5-6,8-9,12,14H,1-2,4,7,10-11H2,(H,19,20,21)
• InChIKey: RODFFDNGZUIQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• 别名: 5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.205595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7979774
• LogD (pH = 7.4): 1.737474
• Log P: 1.7989485
• 摩尔折射率: 102.5999 cm^3
• 极化性: 35.167816 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.59
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4