N-(1-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 586006
• 分子式: C21H36N6O2
• 平均质量: 404.54954
• 单一同位素质量: 404.28997442
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN2CCN(CC2)CC)CC1)NC(=O)CC(C)C
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C21H36N6O2/c1-4-24-11-13-25(14-12-24)16-21(29)26-9-6-18(7-10-26)27-19(5-8-22-27)23-20(28)15-17(2)3/h5,8,17-18H,4,6-7,9-16H2,1-3H3,(H,23,28)
• InChIKey: ODNFENBDLXBHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-(1-{1-[(4-ethyl-1-piperazinyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8689494
• LogD (pH = 7.4): -0.117381044
• Log P: 0.50935733
• 摩尔折射率: 126.8042 cm^3
• 极化性: 44.294495 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.66
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5