1-(6-carbamoylpyrazin-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 381687
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(C(=O)N)cnc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1cncc(n1)C(=O)N)C(=O)O
• InChI: InChI=1S/C15H18N6O3/c1-10-6-18-21(9-10)15(14(23)24)2-4-20(5-3-15)12-8-17-7-11(19-12)13(16)22/h6-9H,2-5H2,1H3,(H2,16,22)(H,23,24)
• InChIKey: HYTFAVLNOZEGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-carbamoylpyrazin-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-carbamoylpyrazin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[6-(aminocarbonyl)pyrazin-2-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.194735
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.378742
• LogD (pH = 7.4): -3.5176816
• Log P: -0.3187217
• 摩尔折射率: 96.7827 cm^3
• 极化性: 31.648987 Å^3
• 极化表面积: 127.23 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: 2
• Log P: 0.67
• LOG S: -2.18
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 4