1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 691616
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(C(=O)N(C)C)cnc2)CC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCC(CC1)(C(=O)O)n1cccn1)N(C)C
• InChI: InChI=1S/C16H20N6O3/c1-20(2)14(23)12-10-17-11-13(19-12)21-8-4-16(5-9-21,15(24)25)22-7-3-6-18-22/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,24,25)
• InChIKey: NEGIQQBXGKTLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{6-[(dimethylamino)carbonyl]pyrazin-2-yl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1039865
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.541143
• LogD (pH = 7.4): -3.599122
• Log P: -0.41027102
• 摩尔折射率: 101.5349 cm^3
• 极化性: 33.546825 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.55
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4