ethyl 1-(2-chlorophenyl)-5-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 369640
• 分子式: C23H26ClN5O2
• 平均质量: 439.93784
• 单一同位素质量: 439.17750278
• SMILES: c1(n(ncc1C(=O)OCC)c1c(Cl)cccc1)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCN(CC1)Cc1ccccn1)c1ccccc1Cl
• InChI: InChI=1S/C23H26ClN5O2/c1-2-31-23(30)19-15-26-29(21-9-4-3-8-20(21)24)22(19)17-28-13-11-27(12-14-28)16-18-7-5-6-10-25-18/h3-10,15H,2,11-14,16-17H2,1H3
• InChIKey: CNPCTCAFHVHIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-chlorophenyl)-5-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2-chlorophenyl)-5-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(2-chlorophenyl)-5-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3088243
• LogD (pH = 7.4): 3.2721908
• Log P: 3.320184
• 摩尔折射率: 122.4022 cm^3
• 极化性: 47.61562 Å^3
• 极化表面积: 63.49 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: 4.34
• LOG S: -3.04
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6