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

• ChemBase编号: 756701
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cccc(c1)n1cccn1)(C)C
• InChI: InChI=1S/C18H19N5O/c1-18(2)10-14-15(17(24)19-11-18)22-16(21-14)12-5-3-6-13(9-12)23-8-4-7-20-23/h3-9H,10-11H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: XWJHPVDFSNNTAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.851557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4158201
• LogD (pH = 7.4): 2.403831
• Log P: 2.4170558
• 摩尔折射率: 102.891 cm^3
• 极化性: 35.805058 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.19
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2