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

• ChemBase编号: 416480
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(n(ncc1C(=O)OCC)c1c(ccc(c1)C)C)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCN(CC1)Cc1ccccn1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H31N5O2/c1-4-32-25(31)22-16-27-30(23-15-19(2)8-9-20(23)3)24(22)18-29-13-11-28(12-14-29)17-21-7-5-6-10-26-21/h5-10,15-16H,4,11-14,17-18H2,1-3H3
• InChIKey: HFKGZQJRQJALEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,5-dimethylphenyl)-5-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,5-dimethylphenyl)-5-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(2,5-dimethylphenyl)-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): 2.6516032
• LogD (pH = 7.4): 3.6851273
• Log P: 3.7429821
• 摩尔折射率: 127.6798 cm^3
• 极化性: 49.273922 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: 4.61
• LOG S: -3.08
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6