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

• ChemBase编号: 515740
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12nc(c3[nH]c(nn3)c3ccccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nnc([nH]1)c1ccccc1)(C)C
• InChI: InChI=1S/C17H18N6O/c1-17(2)8-11-12(16(24)18-9-17)20-14(19-11)15-21-13(22-23-15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,24)(H,19,20)(H,21,22,23)
• InChIKey: CREHXRSCNQGDST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.121566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6455519
• LogD (pH = 7.4): 1.2737341
• Log P: 1.6546307
• 摩尔折射率: 122.7673 cm^3
• 极化性: 34.270596 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 2.28
• LOG S: -3.5
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 2