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

• ChemBase编号: 732725
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C(=O)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(=O)C
• InChI: InChI=1S/C18H21N3O2/c1-12-5-7-14(8-6-12)16-10-19-20-17(16)15-4-3-9-21(11-15)18(23)13(2)22/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,19,20)
• InChIKey: DJXLERNZDPMDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propane-1,2-dione
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propane-1,2-dione
• 别名: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxoacetone

理论计算性质

JChem

• Acid pKa: 14.406309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3258412
• LogD (pH = 7.4): 2.3259068
• Log P: 2.3259075
• 摩尔折射率: 90.1114 cm^3
• 极化性: 35.1327 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.91
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3