2-[4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]pyrazine

• ChemBase编号: 774118
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H17N7O/c25-17(15-13-24(21-20-15)14-4-2-1-3-5-14)23-10-8-22(9-11-23)16-12-18-6-7-19-16/h1-7,12-13H,8-11H2
• InChIKey: SMOFJZXQOREXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2-[4-(1-phenyl-1,2,3-triazole-4-carbonyl)piperazin-1-yl]pyrazine
• 别名: 2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2592759
• LogD (pH = 7.4): 1.2593824
• Log P: 1.2593837
• 摩尔折射率: 93.8248 cm^3
• 极化性: 34.96101 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.73
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3