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

• ChemBase编号: 686144
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(CN2CCN(C(=O)c3cc(OC)ccc3)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1c[nH]nc1C(=O)OC
• InChI: InChI=1S/C18H22N4O4/c1-25-15-5-3-4-13(10-15)17(23)22-8-6-21(7-9-22)12-14-11-19-20-16(14)18(24)26-2/h3-5,10-11H,6-9,12H2,1-2H3,(H,19,20)
• InChIKey: MORBEKZSRVFGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0335188
• LogD (pH = 7.4): 1.1753492
• Log P: 1.178671
• 摩尔折射率: 97.3964 cm^3
• 极化性: 36.56389 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.4
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6