3-{4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}benzoic acid

• ChemBase编号: 682021
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(c2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCN(CC1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)16-12-17(21(3)20-16)18(24)23-9-7-22(8-10-23)15-6-4-5-14(11-15)19(25)26/h4-6,11-13H,7-10H2,1-3H3,(H,25,26)
• InChIKey: YOUBGCRBRMSXTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.7611785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5725863
• LogD (pH = 7.4): -0.20299894
• Log P: 2.3898144
• 摩尔折射率: 111.3084 cm^3
• 极化性: 36.910866 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4