6-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 783402
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H21N5O2/c1-10-18-14(9-15(23)19-10)11-5-7-22(8-6-11)17(24)16-12-3-2-4-13(12)20-21-16/h9,11H,2-8H2,1H3,(H,20,21)(H,18,19,23)
• InChIKey: QAYTUCNMSYYIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 2-methyl-6-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.996106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9426107
• LogD (pH = 7.4): 1.9426156
• Log P: 1.9426266
• 摩尔折射率: 91.1287 cm^3
• 极化性: 33.320297 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.99
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2