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

• ChemBase编号: 598164
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(CCC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C18H32N4O3/c1-4-25-18(24)17-15(11-19-20-17)12-21-8-9-22(7-5-14(2)3)16(13-21)6-10-23/h11,14,16,23H,4-10,12-13H2,1-3H3,(H,19,20)
• InChIKey: DKPLSRFOWKWTJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.002099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5001982
• LogD (pH = 7.4): 0.13206299
• Log P: 1.3498629
• 摩尔折射率: 99.9902 cm^3
• 极化性: 38.460426 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: 2.98
• LOG S: -1.78
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7