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

• ChemBase编号: 437988
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c12nc(c3ncn[nH]3)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ncn[nH]1
• InChI: InChI=1S/C16H16N6O2/c1-24-12-5-3-2-4-10(12)9-6-11-13(16(23)17-7-9)21-15(20-11)14-18-8-19-22-14/h2-5,8-9H,6-7H2,1H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: HPQVXEMDXKASMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1224246
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9146612
• LogD (pH = 7.4): 0.48209664
• Log P: 0.9245783
• 摩尔折射率: 109.5163 cm^3
• 极化性: 32.39215 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.32
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 3