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

• ChemBase编号: 593947
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C17H22N6O2/c1-12(24)14-10-15(21-20-14)17(25)19-11-13-4-3-5-18-16(13)23-8-6-22(2)7-9-23/h3-5,10H,6-9,11H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: YFYMOFGSGQTQAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9948883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.724198
• LogD (pH = 7.4): -0.16107985
• Log P: -0.18835478
• 摩尔折射率: 96.8767 cm^3
• 极化性: 35.43325 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.93
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5