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

• ChemBase编号: 489146
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c([nH]c(n1)Cc1n(cnn1)CC)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)Cc1nncn1CC
• InChI: InChI=1S/C19H22N6O2/c1-3-25-11-21-24-17(25)9-16-22-14-8-12(10-20-19(26)18(14)23-16)13-6-4-5-7-15(13)27-2/h4-7,11-12H,3,8-10H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: PDBDZJOUGNCABV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7307385
• LogD (pH = 7.4): 0.7385938
• Log P: 0.7411106
• 摩尔折射率: 103.0439 cm^3
• 极化性: 37.73934 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.05
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5