6-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 513295
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17N5O2S/c23-16-8-13(18-10-19-16)11-1-4-22(5-2-11)17(24)15-7-14(20-21-15)12-3-6-25-9-12/h3,6-11H,1-2,4-5H2,(H,20,21)(H,18,19,23)
• InChIKey: PMUWLUAIBMOTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-(1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.8840292
• Log P: 0.8936605
• 摩尔折射率: 96.5754 cm^3
• 极化性: 36.42215 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.024562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8934834

Provided by Chembridge

• Log P: 0.28
• LOG S: -3.34
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2