11-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 682300
• 分子式: C15H10N4O2S
• 平均质量: 310.3305
• 单一同位素质量: 310.05244658
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H10N4O2S/c20-3-1-2-8-4-13(22-7-8)14-16-9-5-11-12(6-10(9)17-14)19-15(21)18-11/h4-7,20H,3H2,(H,16,17)(H2,18,19,21)
• InChIKey: IGGDTWOPOWDVRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.513519
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.93954
• LogD (pH = 7.4): 1.9397798
• Log P: 1.94008
• 摩尔折射率: 93.3446 cm^3
• 极化性: 32.04858 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.82
• LOG S: -4.14
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3