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

• ChemBase编号: 548973
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)c2ccccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C23H23N3O2/c1-16-7-5-6-10-19(16)20-15-24-25-21(20)17-11-13-26(14-12-17)23(28)22(27)18-8-3-2-4-9-18/h2-10,15,17H,11-14H2,1H3,(H,24,25)
• InChIKey: NTSBXHQMYUVXMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.708898
• LogD (pH = 7.4): 3.7089634
• Log P: 3.7089643
• 摩尔折射率: 110.4762 cm^3
• 极化性: 42.879154 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.66
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4