4-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzoic acid

• ChemBase编号: 317550
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H24N4O3/c1-3-4-15-13-17(21(2)20-15)18(24)23-11-9-22(10-12-23)16-7-5-14(6-8-16)19(25)26/h5-8,13H,3-4,9-12H2,1-2H3,(H,25,26)
• InChIKey: OUNKQWFEWLLVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzoic acid
• IUPAC传统名: 4-[4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazin-1-yl]benzoic acid
• 别名: 4-{4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.7099085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4350078
• LogD (pH = 7.4): -0.34245265
• Log P: 2.2913969
• 摩尔折射率: 111.3349 cm^3
• 极化性: 36.910465 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: 0.89
• LOG S: -2.56
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5