4-chloro-N-[2-(2-ethoxyphenoxy)ethyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 848111
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(C(=O)N(CCOc2c(OCC)cccc2)C)n(ncc1Cl)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C16H20ClN3O3/c1-4-22-13-7-5-6-8-14(13)23-10-9-19(2)16(21)15-12(17)11-18-20(15)3/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: KPUMXROALFKFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-(2-ethoxyphenoxy)ethyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[2-(2-ethoxyphenoxy)ethyl]-N,2-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[2-(2-ethoxyphenoxy)ethyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0663285
• LogD (pH = 7.4): 2.0663304
• Log P: 2.0663304
• 摩尔折射率: 100.2795 cm^3
• 极化性: 33.86348 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7