11-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-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: 593713
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-10-16(18(26)25(24(10)2)11-6-4-3-5-7-11)17-20-12-8-14-15(9-13(12)21-17)23-19(27)22-14/h3-9H,1-2H3,(H,20,21)(H2,22,23,27)
• InChIKey: PQSVBOXSQNFAOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7679343
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7209725
• LogD (pH = 7.4): 1.5903406
• Log P: 1.7230263
• 摩尔折射率: 103.1934 cm^3
• 极化性: 38.309338 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.24
• LOG S: -4.0
• 极化表面积: 104.26 Å^2
• 可自由旋转的化学键: 2