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

• ChemBase编号: 740024
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: c1(n(ncc1C(=O)OCC)c1c(Cl)cccc1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(Cc1nccn1C)C)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN5O2/c1-4-27-19(26)14-11-22-25(16-8-6-5-7-15(16)20)17(14)12-23(2)13-18-21-9-10-24(18)3/h5-11H,4,12-13H2,1-3H3
• InChIKey: WAEAFNLJZUPGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-chlorophenyl)-5-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2-chlorophenyl)-5-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(2-chlorophenyl)-5-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2066
• LogD (pH = 7.4): 2.7683883
• Log P: 2.7876375
• 摩尔折射率: 106.2097 cm^3
• 极化性: 40.777603 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 2.87
• LOG S: -3.44
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6