11-[3-(3,4-dimethylphenyl)-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: 772050
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(c2c(n[nH]c2)c2cc(c(cc2)C)C)nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H16N6O/c1-9-3-4-11(5-10(9)2)17-12(8-20-25-17)18-21-13-6-15-16(7-14(13)22-18)24-19(26)23-15/h3-8H,1-2H3,(H,20,25)(H,21,22)(H2,23,24,26)
• InChIKey: YTZXLIASPWLQIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.67526
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 3.819698
• LogD (pH = 7.4): 3.8203273
• Log P: 3.8205402
• 摩尔折射率: 112.5409 cm^3
• 极化性: 39.671204 Å^3
• 极化表面积: 98.49 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: 4
• Log P: 3.04
• LOG S: -5.42
• 极化表面积: 106.01 Å^2
• 可自由旋转的化学键: 2