2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-1H-imidazole

• ChemBase编号: 705605
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H17N5O/c23-17(21-8-3-9-22-12-18-10-13(22)11-21)15-5-2-1-4-14(15)16-19-6-7-20-16/h1-2,4-7,10,12H,3,8-9,11H2,(H,19,20)
• InChIKey: OKEFRZHAHYIUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-1H-imidazole
• IUPAC传统名: 2-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-1H-imidazole
• 别名: 8-[2-(1H-imidazol-2-yl)benzoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.354183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22497524
• LogD (pH = 7.4): 0.7642531
• Log P: 0.81565356
• 摩尔折射率: 98.2242 cm^3
• 极化性: 33.284397 Å^3
• 极化表面积: 66.81 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: 1
• Log P: -0.9
• LOG S: -1.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2