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

• ChemBase编号: 365743
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2nc3c([nH]2)CC(CNC3=O)(C)C)n(nc(c1)c1ccccc1)C
• Canonical SMILES: Cn1nc(cc1c1nc2c([nH]1)CC(CNC2=O)(C)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-19(2)10-14-16(18(25)20-11-19)22-17(21-14)15-9-13(23-24(15)3)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: FYLCMEJIICUWQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.283427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7112427
• LogD (pH = 7.4): 2.6656938
• Log P: 2.7121742
• 摩尔折射率: 118.0744 cm^3
• 极化性: 38.2583 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: 3.51
• LOG S: -4.64
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2