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

• ChemBase编号: 710515
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C16H28N4O3/c1-4-23-16(22)15-13(9-17-18-15)10-19-6-7-20(12(2)3)14(11-19)5-8-21/h9,12,14,21H,4-8,10-11H2,1-3H3,(H,17,18)
• InChIKey: KVAZWQGGFTTWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.981351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0951555
• LogD (pH = 7.4): -0.3529634
• Log P: 0.6420285
• 摩尔折射率: 90.7354 cm^3
• 极化性: 34.785275 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: 1.84
• LOG S: -0.89
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5