6-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 397838
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-2-3-16(26-11)14-8-15(22-21-14)18(25)23-6-4-12(5-7-23)13-9-17(24)20-10-19-13/h2-3,8-10,12H,4-7H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: UCCRLOCJKRCGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.666585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5564686
• LogD (pH = 7.4): 1.5344412
• Log P: 1.5567611
• 摩尔折射率: 96.1459 cm^3
• 极化性: 36.480896 Å^3
• 极化表面积: 108.14 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: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.42
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 3