4-(4-methyl-1H-pyrazol-1-yl)-1-(5-methylpyrazine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 620478
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C16H19N5O3/c1-11-7-19-21(10-11)16(15(23)24)3-5-20(6-4-16)14(22)13-9-17-12(2)8-18-13/h7-10H,3-6H2,1-2H3,(H,23,24)
• InChIKey: GWOXOTKHZWXAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(5-methylpyrazine-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methylpyrazine-2-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-methylpyrazin-2-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1947718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5033987
• LogD (pH = 7.4): -3.641614
• Log P: -0.445126
• 摩尔折射率: 96.4255 cm^3
• 极化性: 32.23812 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.86
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3