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

• ChemBase编号: 364187
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n12c(nnc1c1n(nc(c1)C)C)n(c1c2cccc1)CC
• Canonical SMILES: CCn1c2nnc(n2c2c1cccc2)c1cc(nn1C)C
• InChI: InChI=1S/C15H16N6/c1-4-20-11-7-5-6-8-12(11)21-14(16-17-15(20)21)13-9-10(2)18-19(13)3/h5-9H,4H2,1-3H3
• InChIKey: UNXIAOULFLFFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-1H-pyrazol-5-yl)-7-ethyl-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC传统名: 3-(2,5-dimethylpyrazol-3-yl)-7-ethyl-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 3-(1,3-dimethyl-1H-pyrazol-5-yl)-9-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): 1.1880798
• LogD (pH = 7.4): 1.1882981
• Log P: 1.1883008
• 摩尔折射率: 115.7995 cm^3
• 极化性: 31.831861 Å^3
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.29
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 2