ethyl 5-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 462877
• 分子式: C21H20ClN3O4
• 平均质量: 413.8542
• 单一同位素质量: 413.11423382
• SMILES: c1(c(n(nc1)c1cc(Cl)ccc1)CNCc1cc2c(OCO2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1ccc2c(c1)OCO2)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClN3O4/c1-2-27-21(26)17-11-24-25(16-5-3-4-15(22)9-16)18(17)12-23-10-14-6-7-19-20(8-14)29-13-28-19/h3-9,11,23H,2,10,12-13H2,1H3
• InChIKey: UVDYNEIAHBJKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(3-chlorophenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2716768
• LogD (pH = 7.4): 3.6811125
• Log P: 3.8494503
• 摩尔折射率: 109.5034 cm^3
• 极化性: 42.81659 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.56
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6