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

• ChemBase编号: 740285
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(c2n[nH]c(c2)C(C)(C)C)nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H16N6O/c1-15(2,3)12-6-11(20-21-12)13-16-7-4-9-10(5-8(7)17-13)19-14(22)18-9/h4-6H,1-3H3,(H,16,17)(H,20,21)(H2,18,19,22)
• InChIKey: KSGARYDIUMTSBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.053924
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.6113052
• LogD (pH = 7.4): 2.610682
• Log P: 2.6115296
• 摩尔折射率: 95.8657 cm^3
• 极化性: 32.44556 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: 3.22
• LOG S: -5.23
• 极化表面积: 106.01 Å^2
• 可自由旋转的化学键: 2