1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[4-(furan-2-yl)phenyl]-1H-imidazole

• ChemBase编号: 536227
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c(n(nc1)C)C)Cn1c(ncc1)c1ccc(c2occc2)cc1
• Canonical SMILES: Cn1ncc(c1C)Cn1ccnc1c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H18N4O/c1-14-17(12-21-22(14)2)13-23-10-9-20-19(23)16-7-5-15(6-8-16)18-4-3-11-24-18/h3-12H,13H2,1-2H3
• InChIKey: ABUSBCRMUYYZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[4-(furan-2-yl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[4-(furan-2-yl)phenyl]imidazole
• 别名: 4-({2-[4-(2-furyl)phenyl]-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): 2.6021323
• LogD (pH = 7.4): 3.1440647
• Log P: 3.1625886
• 摩尔折射率: 115.2039 cm^3
• 极化性: 36.93987 Å^3
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.78
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 4