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

• ChemBase编号: 460970
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C20H28N6O2/c1-14(2)11-17-12-18(24-23-17)20(28)22-13-16-5-4-6-21-19(16)26-9-7-25(8-10-26)15(3)27/h4-6,12,14H,7-11,13H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: HKBZVGIPNQAGAY-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-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.777567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43868154
• LogD (pH = 7.4): 1.0937688
• Log P: 1.1185571
• 摩尔折射率: 109.4851 cm^3
• 极化性: 40.48981 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -4.02
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5