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

• ChemBase编号: 546105
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c([nH]c(n1)Cc1cn(nc1)c1ccccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1cnn(c1)c1ccccc1)(C)C
• InChI: InChI=1S/C19H21N5O/c1-19(2)9-15-17(18(25)20-12-19)23-16(22-15)8-13-10-21-24(11-13)14-6-4-3-5-7-14/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: MQNXSGLQSXFWGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.529027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3444192
• LogD (pH = 7.4): 2.3468046
• Log P: 2.34969
• 摩尔折射率: 96.952 cm^3
• 极化性: 36.892353 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: 2.7
• LOG S: -3.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3