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

• ChemBase编号: 794713
• 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)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-4-5-16(26-11)14-7-15(22-21-14)18(25)23-6-2-3-12(9-23)13-8-17(24)20-10-19-13/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: QGNMYIRLCYTQQB-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-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.666014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7123759
• LogD (pH = 7.4): 1.6903201
• Log P: 1.7126687
• 摩尔折射率: 95.9919 cm^3
• 极化性: 36.480774 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: -0.77
• LOG S: -2.43
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 3