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

• ChemBase编号: 670564
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C21H25N7O/c1-16-18(15-25-28(16)19-7-3-4-8-22-19)21(29)24-14-17-6-5-9-23-20(17)27-12-10-26(2)11-13-27/h3-9,15H,10-14H2,1-2H3,(H,24,29)
• InChIKey: QGVXPZIKNHGCGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22935729
• LogD (pH = 7.4): 1.4569952
• Log P: 1.7661488
• 摩尔折射率: 114.949 cm^3
• 极化性: 42.12214 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 1.9
• LOG S: -3.68
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5