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

• ChemBase编号: 621906
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc(c3c(nn(c3)C)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cn(nc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-11-14(10-24(2)23-11)18-21-15-8-12(9-20-19(25)17(15)22-18)13-6-4-5-7-16(13)26-3/h4-7,10,12H,8-9H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: VNQZXHOJXAUTMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.852776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4864918
• LogD (pH = 7.4): 1.4754002
• Log P: 1.4885993
• 摩尔折射率: 120.1843 cm^3
• 极化性: 37.42181 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3