4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 747231
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H18N4O3/c1-16-5-6-17(7-10(16)13(19)20)12(18)11-8-3-2-4-9(8)14-15-11/h10H,2-7H2,1H3,(H,14,15)(H,19,20)
• InChIKey: LJFRRDRZIRLZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-methylpiperazine-2-carboxylic acid
• 别名: 1-methyl-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2515284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3926115
• LogD (pH = 7.4): -2.6911297
• Log P: -2.3869336
• 摩尔折射率: 73.0379 cm^3
• 极化性: 27.08026 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -3.82
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2