1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazole

• ChemBase编号: 795326
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c2n(Cc3c(n(nc3)C)C)ccn2)c(oc2c1cccc2)CC
• Canonical SMILES: CCc1oc2c(c1c1nccn1Cc1cnn(c1C)C)cccc2
• InChI: InChI=1S/C19H20N4O/c1-4-16-18(15-7-5-6-8-17(15)24-16)19-20-9-10-23(19)12-14-11-21-22(3)13(14)2/h5-11H,4,12H2,1-3H3
• InChIKey: DSTYIFBGCCKLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazole
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-ethyl-1-benzofuran-3-yl)imidazole
• 别名: 4-{[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9750378
• LogD (pH = 7.4): 3.3283594
• Log P: 3.3363237
• 摩尔折射率: 116.1916 cm^3
• 极化性: 37.10962 Å^3
• 极化表面积: 48.78 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: 0
• Log P: 3.13
• LOG S: -4.21
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 4