11-[5-fluoro-2-(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: 701450
• 分子式: C17H11FN6O
• 平均质量: 334.3072432
• 单一同位素质量: 334.09783722
• SMILES: c1(c2c(n3nccc3)ccc(c2)F)nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C17H11FN6O/c18-9-2-3-15(24-5-1-4-19-24)10(6-9)16-20-11-7-13-14(8-12(11)21-16)23-17(25)22-13/h1-8H,(H,20,21)(H2,22,23,25)
• InChIKey: NHXQANRGHLSCCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.027995
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6835055
• LogD (pH = 7.4): 2.68485
• Log P: 2.6849582
• 摩尔折射率: 102.585 cm^3
• 极化性: 35.07116 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: 3.57
• LOG S: -5.81
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 2