ethyl 4-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 628803
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(c[nH]n1)CN(CCOc1c(cc(cc1)C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-5-23-18(22)17-15(11-19-20-17)12-21(4)8-9-24-16-7-6-13(2)10-14(16)3/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,19,20)
• InChIKey: RUTSHMDEXUCCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.966054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8709859
• LogD (pH = 7.4): 3.2719135
• Log P: 3.4358542
• 摩尔折射率: 95.3246 cm^3
• 极化性: 36.104362 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.04
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 9