ethyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 577592
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C23H34N4O4/c1-5-31-23(29)22-19(12-24-25-22)13-26-9-10-27(20(15-26)8-11-28)14-18-6-7-21(30-4)17(3)16(18)2/h6-7,12,20,28H,5,8-11,13-15H2,1-4H3,(H,24,25)
• InChIKey: JKNZCXJQIMGOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14753293
• LogD (pH = 7.4): 1.9128052
• Log P: 2.546807
• 摩尔折射率: 122.7262 cm^3
• 极化性: 46.731636 Å^3
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.6
• LOG S: -2.42
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 7