2-(5-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 821686
• 分子式: C20H18N8O
• 平均质量: 386.40992
• 单一同位素质量: 386.16035724
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1Cc2n(nc(c3nc4c([nH]3)cccc4)c2)CCC1
• Canonical SMILES: O=C(c1cnn2c1[nH]cc2)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H18N8O/c29-20(14-11-22-28-9-6-21-19(14)28)26-7-3-8-27-13(12-26)10-17(25-27)18-23-15-4-1-2-5-16(15)24-18/h1-2,4-6,9-11,21H,3,7-8,12H2,(H,23,24)
• InChIKey: DOQLLBLZQYQJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(5-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.216291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8037864
• LogD (pH = 7.4): 1.8165518
• Log P: 1.8173059
• 摩尔折射率: 138.5564 cm^3
• 极化性: 41.454514 Å^3
• 极化表面积: 99.9 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -4.59
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 2