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

• ChemBase编号: 383762
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12nc(c3cn(nc3)Cc3ccccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cnn(c1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C19H21N5O/c1-19(2)8-15-16(18(25)20-12-19)23-17(22-15)14-9-21-24(11-14)10-13-6-4-3-5-7-13/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: WWWNHQQILDQGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-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-benzylpyrazol-4-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-benzyl-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: 8.343404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.482591
• LogD (pH = 7.4): 2.4427323
• Log P: 2.4835703
• 摩尔折射率: 118.0453 cm^3
• 极化性: 36.896942 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.89
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3