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

• ChemBase编号: 719116
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(nc(n3nccc3)c2)C)CC1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H19N7O2/c1-13-20-14(12-15(21-13)23-8-2-6-18-23)22-10-4-17(5-11-22,16(25)26)24-9-3-7-19-24/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,25,26)
• InChIKey: SDKHRXJRLUACJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3980935
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.68162936
• LogD (pH = 7.4): -1.3231931
• Log P: -0.66147053
• 摩尔折射率: 107.3128 cm^3
• 极化性: 35.15105 Å^3
• 极化表面积: 101.96 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: 1.22
• LOG S: -2.42
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4