11-(3,5-dichloropyridin-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 766879
• 分子式: C13H7Cl2N5O
• 平均质量: 320.13358
• 单一同位素质量: 319.00276523
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(Cl)cncc1Cl
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C13H7Cl2N5O/c14-5-3-16-4-6(15)11(5)12-17-7-1-9-10(2-8(7)18-12)20-13(21)19-9/h1-4H,(H,17,18)(H2,19,20,21)
• InChIKey: SBOWEBFHQYQEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(3,5-dichloropyridin-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-(3,5-dichloropyridin-4-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-(3,5-dichloropyridin-4-yl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.684499
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4460135
• LogD (pH = 7.4): 2.446646
• Log P: 2.4468546
• 摩尔折射率: 91.4596 cm^3
• 极化性: 31.275595 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.76
• LOG S: -5.01
• 极化表面积: 90.22 Å^2
• 可自由旋转的化学键: 1