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

• ChemBase编号: 595010
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12nc(c3n[nH]c(c3)COC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COCc1[nH]nc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H19N5O2/c1-14(2)5-10-11(13(20)15-7-14)17-12(16-10)9-4-8(6-21-3)18-19-9/h4H,5-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: DUYJYHULGWRHJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5521827
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.81360453
• LogD (pH = 7.4): 0.6214257
• Log P: 0.81704944
• 摩尔折射率: 89.2893 cm^3
• 极化性: 29.946156 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 1.17
• LOG S: -2.31
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3