4-(5-chloro-2-ethoxyphenyl)-1-ethyl-5-methyl-1H-pyrazole

• ChemBase编号: 624674
• 分子式: C14H17ClN2O
• 平均质量: 264.75058
• 单一同位素质量: 264.10294085
• SMILES: c1(c(n(nc1)CC)C)c1c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1c1cnn(c1C)CC)Cl
• InChI: InChI=1S/C14H17ClN2O/c1-4-17-10(3)13(9-16-17)12-8-11(15)6-7-14(12)18-5-2/h6-9H,4-5H2,1-3H3
• InChIKey: RTBFFGAOPMVVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-ethoxyphenyl)-1-ethyl-5-methyl-1H-pyrazole
• IUPAC传统名: 4-(5-chloro-2-ethoxyphenyl)-1-ethyl-5-methylpyrazole
• 别名: 4-(5-chloro-2-ethoxyphenyl)-1-ethyl-5-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4077265
• LogD (pH = 7.4): 3.4078798
• Log P: 3.407882
• 摩尔折射率: 86.0125 cm^3
• 极化性: 29.670546 Å^3
• 极化表面积: 27.05 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: 2
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.52
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4