1-ethyl-4-{[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 853130
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2oc(cc2)CC)ncc1
• Canonical SMILES: CCc1ccc(o1)c1nccn1Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H22N4O/c1-5-14-7-8-16(22-14)17-18-9-10-20(17)11-15-12(3)19-21(6-2)13(15)4/h7-10H,5-6,11H2,1-4H3
• InChIKey: YZEPTDKIIBZCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6326234
• LogD (pH = 7.4): 2.7242997
• Log P: 2.725625
• 摩尔折射率: 109.0815 cm^3
• 极化性: 33.177067 Å^3
• 极化表面积: 48.78 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.48
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5