ethyl 1-(2-chlorophenyl)-5-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 384064
• 分子式: C20H24ClN5O2
• 平均质量: 401.88986
• 单一同位素质量: 401.16185271
• SMILES: n1(c(c(cn1)C(=O)OCC)CNCc1c(n(nc1C)C)C)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1c(C)nn(c1C)C)c1ccccc1Cl
• InChI: InChI=1S/C20H24ClN5O2/c1-5-28-20(27)16-11-23-26(18-9-7-6-8-17(18)21)19(16)12-22-10-15-13(2)24-25(4)14(15)3/h6-9,11,22H,5,10,12H2,1-4H3
• InChIKey: AGILICDLMNIJSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5538409
• LogD (pH = 7.4): 2.8606253
• Log P: 2.9850085
• 摩尔折射率: 122.3811 cm^3
• 极化性: 42.451794 Å^3
• 极化表面积: 73.97 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: 2.89
• LOG S: -5.13
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6