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

• ChemBase编号: 526088
• 分子式: C13H11ClN6O
• 平均质量: 302.71904
• 单一同位素质量: 302.06828668
• SMILES: c1(c2nc3c([nH]2)cc2[nH]c(=O)[nH]c2c3)c(n(nc1C)C)Cl
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H11ClN6O/c1-5-10(11(14)20(2)19-5)12-15-6-3-8-9(4-7(6)16-12)18-13(21)17-8/h3-4H,1-2H3,(H,15,16)(H2,17,18,21)
• InChIKey: CXLYIFKOYNBUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(5-chloro-1,3-dimethyl-1H-pyrazol-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-(5-chloro-1,3-dimethylpyrazol-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-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.489166
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3340497
• LogD (pH = 7.4): 1.3344045
• Log P: 1.3347234
• 摩尔折射率: 102.3077 cm^3
• 极化性: 30.614193 Å^3
• 极化表面积: 87.63 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: 1.92
• LOG S: -4.16
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 1