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

• ChemBase编号: 727589
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCN(c3cc(C(=O)O)ccc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H24N4O3/c1-3-7-23-13-17(14(2)20-23)18(24)22-10-8-21(9-11-22)16-6-4-5-15(12-16)19(25)26/h4-6,12-13H,3,7-11H2,1-2H3,(H,25,26)
• InChIKey: JQWVPDCHYWWTGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.7615094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2883332
• LogD (pH = 7.4): -0.48719242
• Log P: 2.1056216
• 摩尔折射率: 111.5021 cm^3
• 极化性: 36.90995 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.91
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5