1-methyl-4-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 634931
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-4-3-5-12(8-11)15-13(9-18-19-15)16(22)21-7-6-20(2)14(10-21)17(23)24/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,18,19)(H,23,24)
• InChIKey: JCXFLNWTYNPHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.85340154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0235459
• LogD (pH = 7.4): -1.2216849
• Log P: -1.0212204
• 摩尔折射率: 90.3026 cm^3
• 极化性: 35.04936 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -4.22
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3