1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-[2-(pyridin-2-yl)ethyl]piperazine

• ChemBase编号: 405303
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C20H22N6O/c27-20(19-16-26(23-22-19)18-7-2-1-3-8-18)25-14-12-24(13-15-25)11-9-17-6-4-5-10-21-17/h1-8,10,16H,9,11-15H2
• InChIKey: UFNJTAUPRNNQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-[2-(pyridin-2-yl)ethyl]piperazine
• IUPAC传统名: 1-(1-phenyl-1,2,3-triazole-4-carbonyl)-4-[2-(pyridin-2-yl)ethyl]piperazine
• 别名: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-[2-(2-pyridinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.023086
• LogD (pH = 7.4): 1.9869071
• Log P: 2.0344362
• 摩尔折射率: 103.9595 cm^3
• 极化性: 39.83476 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -0.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5