7-ethyl-3-[2-(1H-pyrazol-1-yl)ethyl]-2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase编号: 496168
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c12n(c3c(n1CC)cccc3)c(nn2)CCn1nccc1
• Canonical SMILES: CCn1c2nnc(n2c2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C15H16N6/c1-2-20-12-6-3-4-7-13(12)21-14(17-18-15(20)21)8-11-19-10-5-9-16-19/h3-7,9-10H,2,8,11H2,1H3
• InChIKey: ITMOTACUCJKRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-3-[2-(1H-pyrazol-1-yl)ethyl]-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC传统名: 7-ethyl-3-[2-(pyrazol-1-yl)ethyl]-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 9-ethyl-3-[2-(1H-pyrazol-1-yl)ethyl]-9H-[1,2,4]triazolo[4,3-a]benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1465495
• LogD (pH = 7.4): 1.1468084
• Log P: 1.1468117
• 摩尔折射率: 104.8679 cm^3
• 极化性: 31.140402 Å^3
• 极化表面积: 52.94 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: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.5
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 4