N-[1-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 674794
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c3c(ccc(c3)C)C)n[nH]c2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C22H28N6O/c1-15-4-5-16(2)20(12-15)22-18(13-23-26-22)14-27-10-7-19(8-11-27)28-21(6-9-24-28)25-17(3)29/h4-6,9,12-13,19H,7-8,10-11,14H2,1-3H3,(H,23,26)(H,25,29)
• InChIKey: WTDGFNBAOOPNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.558581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10751808
• LogD (pH = 7.4): 1.6246611
• Log P: 2.843489
• 摩尔折射率: 127.6754 cm^3
• 极化性: 44.666107 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.74
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5