11-(1-tert-butyl-3,5-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: 724227
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c2nc3c([nH]2)cc2[nH]c(=O)[nH]c2c3)c(n(nc1C)C(C)(C)C)C
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C17H20N6O/c1-8-14(9(2)23(22-8)17(3,4)5)15-18-10-6-12-13(7-11(10)19-15)21-16(24)20-12/h6-7H,1-5H3,(H,18,19)(H2,20,21,24)
• InChIKey: YDTARHDKTDCKQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.796542
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2675807
• LogD (pH = 7.4): 2.2690156
• Log P: 2.269189
• 摩尔折射率: 116.4571 cm^3
• 极化性: 35.965088 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: 2.59
• LOG S: -4.9
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 2