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

• ChemBase编号: 397070
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C(=O)c2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-16-9-11-17(12-10-16)20-14-24-25-21(20)19-8-5-13-26(15-19)23(28)22(27)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,24,25)
• InChIKey: GNMGKVSSBHNCRQ-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}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• 别名: 2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.750455
• LogD (pH = 7.4): 3.7505202
• Log P: 3.750521
• 摩尔折射率: 110.3774 cm^3
• 极化性: 42.87822 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: 3.44
• LOG S: -4.86
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4