2-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-8-methoxyquinoline

• ChemBase编号: 624984
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(n(Cc2cn(nc2)CC)ccn1)c1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)c1nccn1Cc1cnn(c1)CC
• InChI: InChI=1S/C19H19N5O/c1-3-24-13-14(11-21-24)12-23-10-9-20-19(23)16-8-7-15-5-4-6-17(25-2)18(15)22-16/h4-11,13H,3,12H2,1-2H3
• InChIKey: NZLQZJZXLIUEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-8-methoxyquinoline
• IUPAC传统名: 2-{1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl}-8-methoxyquinoline
• 别名: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9960747
• LogD (pH = 7.4): 2.9981701
• Log P: 2.9981968
• 摩尔折射率: 117.2882 cm^3
• 极化性: 38.338863 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.16
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5