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

• ChemBase编号: 782761
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C(=O)c2cnccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-15-6-8-16(9-7-15)19-13-24-25-20(19)18-5-3-11-26(14-18)22(28)21(27)17-4-2-10-23-12-17/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3,(H,24,25)
• InChIKey: RBQFMFMZGYGWAY-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-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5293887
• LogD (pH = 7.4): 2.5328047
• Log P: 2.5328486
• 摩尔折射率: 108.2205 cm^3
• 极化性: 41.965527 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4