1-(2-{[2-(furan-2-yl)-1H-imidazol-1-yl]methyl}propyl)-3-methyl-5-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 715408
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(n(nc(c1)C)CC(Cn1c(ncc1)c1occc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)Cn1ccnc1c1ccco1
• InChI: InChI=1S/C16H17F3N4O/c1-11(10-23-14(16(17,18)19)8-12(2)21-23)9-22-6-5-20-15(22)13-4-3-7-24-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: ABBBDRDARDJWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(furan-2-yl)-1H-imidazol-1-yl]methyl}propyl)-3-methyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 1-(2-{[2-(furan-2-yl)imidazol-1-yl]methyl}propyl)-3-methyl-5-(trifluoromethyl)pyrazole
• 别名: 1-{3-[2-(2-furyl)-1H-imidazol-1-yl]-2-methylpropyl}-3-methyl-5-(trifluoromethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7715738
• LogD (pH = 7.4): 2.8602703
• Log P: 2.8615527
• 摩尔折射率: 104.1189 cm^3
• 极化性: 30.773983 Å^3
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.85
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 6