methyl 4-{4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-1-yl}benzoate

• ChemBase编号: 503741
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H24N4O3/c1-26-19(25)16-5-7-17(8-6-16)22-9-11-23(12-10-22)18(24)4-2-3-15-13-20-21-14-15/h5-8,13-14H,2-4,9-12H2,1H3,(H,20,21)
• InChIKey: LWVAIAAJQQXFLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1862652
• LogD (pH = 7.4): 2.1864395
• Log P: 2.1864417
• 摩尔折射率: 100.4445 cm^3
• 极化性: 37.518154 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7