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

• ChemBase编号: 726843
• 分子式: C16H15N5
• 平均质量: 277.3238
• 单一同位素质量: 277.13274551
• SMILES: n12c(nnc1c1ncccc1)n(c1c2cccc1)CCC
• Canonical SMILES: CCCn1c2nnc(n2c2c1cccc2)c1ccccn1
• InChI: InChI=1S/C16H15N5/c1-2-11-20-13-8-3-4-9-14(13)21-15(18-19-16(20)21)12-7-5-6-10-17-12/h3-10H,2,11H2,1H3
• InChIKey: AUQNBAXQCOXRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-propyl-3-(pyridin-2-yl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC传统名: 7-propyl-3-(pyridin-2-yl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 9-propyl-3-(2-pyridinyl)-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): 2.3997371
• LogD (pH = 7.4): 2.3997695
• Log P: 2.3997698
• 摩尔折射率: 104.4222 cm^3
• 极化性: 32.482506 Å^3
• 极化表面积: 48.01 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.72
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3