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

• ChemBase编号: 725927
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12nc(c3cn(nc3)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cnn(c1)C
• InChI: InChI=1S/C18H19N5O2/c1-23-10-12(9-20-23)17-21-14-7-11(8-19-18(24)16(14)22-17)13-5-3-4-6-15(13)25-2/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: LUYNYBTVDITZMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.892822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3552489
• LogD (pH = 7.4): 1.3451716
• Log P: 1.3572291
• 摩尔折射率: 115.5928 cm^3
• 极化性: 35.661846 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: 1.24
• LOG S: -4.16
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3