6-[1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 760124
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCC(CC1)c1ncnc(c1)O)C
• InChI: InChI=1S/C17H23N5O2/c1-4-22-12(3)16(11(2)20-22)17(24)21-7-5-13(6-8-21)14-9-15(23)19-10-18-14/h9-10,13H,4-8H2,1-3H3,(H,18,19,23)
• InChIKey: QJNYDIMLDJEZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 6-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1548336
• LogD (pH = 7.4): 1.1552659
• Log P: 1.1552919
• 摩尔折射率: 103.6694 cm^3
• 极化性: 34.02806 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.45
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3