methyl 4-[4-(3-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 592879
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H24N4O3/c1-3-4-17-16(13-20-21-17)18(24)23-11-9-22(10-12-23)15-7-5-14(6-8-15)19(25)26-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,21)
• InChIKey: HSBYKKYVXQOGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.459636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5934315
• LogD (pH = 7.4): 2.5935738
• Log P: 2.5936136
• 摩尔折射率: 101.0105 cm^3
• 极化性: 37.234776 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.47
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6