11-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 683203
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H16N6O/c1-10-6-11(2)17(16(7-10)25-5-3-4-20-25)18-21-12-8-14-15(9-13(12)22-18)24-19(26)23-14/h3-9H,1-2H3,(H,21,22)(H2,23,24,26)
• InChIKey: WHKMSXQLTQWQQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.173749
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.567247
• LogD (pH = 7.4): 3.5690112
• Log P: 3.569099
• 摩尔折射率: 112.451 cm^3
• 极化性: 38.964977 Å^3
• 极化表面积: 87.63 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: 4.01
• LOG S: -6.25
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 2