methyl 4-[4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 647776
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)cn(nc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H20N4O3/c1-19-12-14(11-18-19)16(22)21-9-7-20(8-10-21)15-5-3-13(4-6-15)17(23)24-2/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: WZUQQVQKRAQEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4407688
• LogD (pH = 7.4): 1.4408145
• Log P: 1.4408151
• 摩尔折射率: 102.4071 cm^3
• 极化性: 33.56535 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.15
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4