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

• ChemBase编号: 597490
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(C(=O)N(C)C)cnc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1cncc(n1)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H22N6O3/c1-12-8-19-23(11-12)17(16(25)26)4-6-22(7-5-17)14-10-18-9-13(20-14)15(24)21(2)3/h8-11H,4-7H2,1-3H3,(H,25,26)
• InChIKey: SHKSGOPADPEQNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1929114
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9331983
• LogD (pH = 7.4): -3.070646
• Log P: 0.12865616
• 摩尔折射率: 106.5761 cm^3
• 极化性: 35.300068 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: -0.09
• LOG S: -3.05
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4