1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methylpentane-1,2-dione

• ChemBase编号: 425319
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)11-19(25)21(26)24-9-7-15(8-10-24)20-18(13-22-23-20)16-5-4-6-17(12-16)27-3/h4-6,12-15H,7-11H2,1-3H3,(H,22,23)
• InChIKey: LGGHOCBTUKGXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC传统名: 1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-methylpentane-1,2-dione
• 别名: 1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methyl-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.045316
• LogD (pH = 7.4): 3.0453808
• Log P: 3.0453818
• 摩尔折射率: 105.4087 cm^3
• 极化性: 41.409847 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6