11-[1-(4-methoxyphenyl)-5-methyl-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: 539018
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(c2nc3c([nH]2)cc2[nH]c(=O)[nH]c2c3)c(n(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H16N6O2/c1-10-13(9-20-25(10)11-3-5-12(27-2)6-4-11)18-21-14-7-16-17(8-15(14)22-18)24-19(26)23-16/h3-9H,1-2H3,(H,21,22)(H2,23,24,26)
• InChIKey: KXCSILVWNHCGDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 3.44
• LOG S: -5.88

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.82167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5831294
• LogD (pH = 7.4): 2.583989
• Log P: 2.5841463
• 摩尔折射率: 113.9815 cm^3
• 极化性: 39.704914 Å^3
• 极化表面积: 96.86 Å^2