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

• ChemBase编号: 700842
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c12nc(c3c(n(nc3)C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cnn(c1C)C)(C)C
• InChI: InChI=1S/C14H19N5O/c1-8-9(6-16-19(8)4)12-17-10-5-14(2,3)7-15-13(20)11(10)18-12/h6H,5,7H2,1-4H3,(H,15,20)(H,17,18)
• InChIKey: KHLMIONHFBLNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,5-dimethyl-1H-pyrazol-4-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1,5-dimethylpyrazol-4-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1,5-dimethyl-1H-pyrazol-4-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: 8.387122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9576553
• LogD (pH = 7.4): 0.9215209
• Log P: 0.95865864
• 摩尔折射率: 98.5824 cm^3
• 极化性: 29.075354 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1