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

• ChemBase编号: 818249
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(CN2CCN(CC2)CCOc2ccccc2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-24-18(23)17-15(13-19-20-17)14-22-9-7-21(8-10-22)11-12-25-16-5-3-2-4-6-16/h2-6,13H,7-12,14H2,1H3,(H,19,20)
• InChIKey: FPKPWEHPJXJWHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.972191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14835927
• LogD (pH = 7.4): 1.5104282
• Log P: 1.8993231
• 摩尔折射率: 96.5437 cm^3
• 极化性: 37.060062 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 0.62
• LOG S: -1.23
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8