2-methyl-3-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

• ChemBase编号: 580426
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n12c(c(c3c1c(ccc3)CCC2)CCn1c(c2c(nc[nH]2)C)ncc1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H23N5/c1-14-19(24-13-23-14)21-22-9-12-25(21)11-8-17-15(2)26-10-4-6-16-5-3-7-18(17)20(16)26/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3,(H,23,24)
• InChIKey: RIPZGELCGLSMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraene
• IUPAC传统名: 2-methyl-3-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraene
• 别名: 2-methyl-1-[2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline

理论计算性质

JChem

• Acid pKa: 12.191635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4841385
• LogD (pH = 7.4): 3.0415463
• Log P: 3.0557144
• 摩尔折射率: 114.846 cm^3
• 极化性: 40.74751 Å^3
• 极化表面积: 51.43 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: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.3
• 极化表面积: 51.43 Å^2
• 可自由旋转的化学键: 4