1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 854233
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)n(ncc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H23N5O/c1-14-5-7-15(8-6-14)17-12-21-23-19(17)16-4-3-11-25(13-16)20(26)18-9-10-22-24(18)2/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,21,23)
• InChIKey: TXTJKIVCUBLVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]-1-(2-methylpyrazole-3-carbonyl)piperidine
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

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): 2.2386422
• LogD (pH = 7.4): 2.2387223
• Log P: 2.2387235
• 摩尔折射率: 114.2168 cm^3
• 极化性: 39.331146 Å^3
• 极化表面积: 66.81 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: 1.26
• LOG S: -2.82
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3