7,7-dimethyl-2-(1H-1,2,3,4-tetrazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 317124
• 分子式: C10H13N7O
• 平均质量: 247.25652
• 单一同位素质量: 247.11815807
• SMILES: c12nc(c3nnn[nH]3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nnn[nH]1)(C)C
• InChI: InChI=1S/C10H13N7O/c1-10(2)3-5-6(9(18)11-4-10)13-7(12-5)8-14-16-17-15-8/h3-4H2,1-2H3,(H,11,18)(H,12,13)(H,14,15,16,17)
• InChIKey: CGBXHJUQDSHCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(1H-1,2,3,4-tetrazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-(1H-1,2,3,4-tetrazol-5-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(1H-tetrazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 3.2050705
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5708344
• LogD (pH = 7.4): -1.8500462
• Log P: -0.03542805
• 摩尔折射率: 86.7553 cm^3
• 极化性: 23.261597 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.2
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 1