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

• ChemBase编号: 634272
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n12c(nnc1c1c(n(nc1)CC)C)n(c1c2cccc1)CC
• Canonical SMILES: CCn1ncc(c1C)c1nnc2n1c1ccccc1n2CC
• InChI: InChI=1S/C16H18N6/c1-4-20-13-8-6-7-9-14(13)22-15(18-19-16(20)22)12-10-17-21(5-2)11(12)3/h6-10H,4-5H2,1-3H3
• InChIKey: POMXBMDIJBXYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-3-(1-ethyl-5-methyl-1H-pyrazol-4-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-ethyl-3-(1-ethyl-5-methylpyrazol-4-yl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 9-ethyl-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-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): 1.6931851
• LogD (pH = 7.4): 1.6932975
• Log P: 1.6932989
• 摩尔折射率: 121.2288 cm^3
• 极化性: 33.683937 Å^3
• 极化表面积: 52.94 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: 2.29
• LOG S: -4.42
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 3