N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 855820
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CCOc1cc(Cl)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)C)CCOc1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-4-20(16(21)15-10-12(2)18-19(15)3)8-9-22-14-7-5-6-13(17)11-14/h5-7,10-11H,4,8-9H2,1-3H3
• InChIKey: ALMWXYQAGUQRLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3552518
• LogD (pH = 7.4): 2.3553703
• Log P: 2.3553717
• 摩尔折射率: 98.4078 cm^3
• 极化性: 33.031605 Å^3
• 极化表面积: 47.36 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: 1.92
• LOG S: -3.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6