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

• ChemBase编号: 626105
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12nc(c3c(n[nH]c3)c3ccccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1c[nH]nc1c1ccccc1)(C)C
• InChI: InChI=1S/C18H19N5O/c1-18(2)8-13-15(17(24)19-10-18)22-16(21-13)12-9-20-23-14(12)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: RSKXNLIIRBJSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(3-phenyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-(3-phenyl-1H-pyrazol-4-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(3-phenyl-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: 8.217072
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.667387
• LogD (pH = 7.4): 2.614931
• Log P: 2.6684968
• 摩尔折射率: 102.9809 cm^3
• 极化性: 36.505157 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.68
• LOG S: -3.83
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2