4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-phenylpiperazine-2-carboxylic acid

• ChemBase编号: 328487
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccccc2)C(=O)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(C(C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-9-22-12-16(14(2)20-22)18(24)21-10-11-23(17(13-21)19(25)26)15-7-5-4-6-8-15/h4-8,12,17H,3,9-11,13H2,1-2H3,(H,25,26)
• InChIKey: RIYXIUAWHHPMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-phenylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(3-methyl-1-propylpyrazole-4-carbonyl)-1-phenylpiperazine-2-carboxylic acid
• 别名: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-phenyl-2-piperazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8262346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45109513
• LogD (pH = 7.4): -1.1169513
• Log P: 2.0328755
• 摩尔折射率: 110.0758 cm^3
• 极化性: 36.938576 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: 0.99
• LOG S: -2.64
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5