3-(1,2-dimethyl-1H-imidazol-5-yl)-2,4,5-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

• ChemBase编号: 790330
• 分子式: C19H15N5
• 平均质量: 313.3559
• 单一同位素质量: 313.13274551
• SMILES: n12c(c3n(c(nc3)C)C)nnc1c1c(c3c2cccc3)cccc1
• Canonical SMILES: Cc1ncc(n1C)c1nnc2n1c1ccccc1c1c2cccc1
• InChI: InChI=1S/C19H15N5/c1-12-20-11-17(23(12)2)19-22-21-18-15-9-4-3-7-13(15)14-8-5-6-10-16(14)24(18)19/h3-11H,1-2H3
• InChIKey: MEBGBIQQKZAXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dimethyl-1H-imidazol-5-yl)-2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• IUPAC传统名: 3-(2,3-dimethylimidazol-4-yl)-2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• 别名: 3-(1,2-dimethyl-1H-imidazol-5-yl)[1,2,4]triazolo[4,3-f]phenanthridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4815025
• LogD (pH = 7.4): 1.9660848
• Log P: 1.9804945
• 摩尔折射率: 106.2018 cm^3
• 极化性: 38.15252 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.15
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 1