3-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 458723
• 分子式: C11H14N6O2
• 平均质量: 262.26786
• 单一同位素质量: 262.11782372
• SMILES: c12nc(c3[nH]c(=O)[nH]n3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c(=O)[nH]1)(C)C
• InChI: InChI=1S/C11H14N6O2/c1-11(2)3-5-6(9(18)12-4-11)14-7(13-5)8-15-10(19)17-16-8/h3-4H2,1-2H3,(H,12,18)(H,13,14)(H2,15,16,17,19)
• InChIKey: QWNDTVMARBYARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 7,7-dimethyl-2-(5-oxo-4,5-dihydro-1H-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: 6.496547
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.031397603
• LogD (pH = 7.4): -0.6717503
• Log P: 0.005082083
• 摩尔折射率: 66.683 cm^3
• 极化性: 24.621988 Å^3
• 极化表面积: 111.27 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: 4
• 质子供体: 4
• Log P: 0.32
• LOG S: -2.7
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 1