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

• ChemBase编号: 736458
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H20N8O/c26-17(16-12-25(21-20-16)15-4-2-1-3-5-15)23-9-6-22(7-10-23)8-11-24-14-18-13-19-24/h1-5,12-14H,6-11H2
• InChIKey: GUNZMPFURGOQKP-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-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(1-phenyl-1,2,3-triazole-4-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.013289048
• LogD (pH = 7.4): 0.72655463
• Log P: 0.7522121
• 摩尔折射率: 109.4931 cm^3
• 极化性: 36.67654 Å^3
• 极化表面积: 84.97 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: 6
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.36
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5