2-{2-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

• ChemBase编号: 750206
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c(nn(c1CCc1nccnc1)CC)c1ccncc1
• Canonical SMILES: CCn1nc(nc1CCc1cnccn1)c1ccncc1
• InChI: InChI=1S/C15H16N6/c1-2-21-14(4-3-13-11-17-9-10-18-13)19-15(20-21)12-5-7-16-8-6-12/h5-11H,2-4H2,1H3
• InChIKey: WBXGPIQUSPEQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[2-ethyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}pyrazine
• 别名: 2-[2-(1-ethyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0396836
• LogD (pH = 7.4): 1.0409734
• Log P: 1.0409899
• 摩尔折射率: 101.1643 cm^3
• 极化性: 30.561333 Å^3
• 极化表面积: 69.38 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: 0.8
• LOG S: -1.93
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5