N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 454056
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C22H24N6O2/c1-16(29)27-10-12-28(13-11-27)21-18(8-5-9-23-21)15-24-22(30)20-14-19(25-26-20)17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H,24,30)(H,25,26)
• InChIKey: LPVGDPLLVRJDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.40156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9083324
• LogD (pH = 7.4): 1.5609221
• Log P: 1.5881389
• 摩尔折射率: 115.8813 cm^3
• 极化性: 44.12514 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -4.62
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5