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

• ChemBase编号: 427172
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(n(nc1)C)C)Cn1c(ncc1)c1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: Cn1ncc(c1C)Cn1ccnc1c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H22N4O/c1-13-16(11-21-22(13)4)12-23-8-7-20-18(23)14-5-6-17-15(9-14)10-19(2,3)24-17/h5-9,11H,10,12H2,1-4H3
• InChIKey: GLWKDVVRRLZFHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4255621
• LogD (pH = 7.4): 3.0118878
• Log P: 3.0344856
• 摩尔折射率: 116.5066 cm^3
• 极化性: 36.326218 Å^3
• 极化表面积: 44.87 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: 2.89
• LOG S: -4.02
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 3