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

• ChemBase编号: 393781
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c([nH]c(n1)Cc1ncnn1C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)Cc1ncnn1C
• InChI: InChI=1S/C18H20N6O2/c1-24-16(20-10-21-24)8-15-22-13-7-11(9-19-18(25)17(13)23-15)12-5-3-4-6-14(12)26-2/h3-6,10-11H,7-9H2,1-2H3,(H,19,25)(H,22,23)
• InChIKey: JELVUOJCTNIELJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.621955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97037697
• LogD (pH = 7.4): 0.9784774
• Log P: 0.9808887
• 摩尔折射率: 108.3051 cm^3
• 极化性: 35.89627 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.32
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 4