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

• ChemBase编号: 388937
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(C(=O)NCc2c(N3CCN(c4ncccc4)CC3)nccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H25N7O/c1-2-18-17(15-25-26-18)21(29)24-14-16-6-5-9-23-20(16)28-12-10-27(11-13-28)19-7-3-4-8-22-19/h3-9,15H,2,10-14H2,1H3,(H,24,29)(H,25,26)
• InChIKey: PNPFYODAAXZSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.644121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.96106064
• LogD (pH = 7.4): 2.442811
• Log P: 2.5079792
• 摩尔折射率: 114.8419 cm^3
• 极化性: 41.732697 Å^3
• 极化表面积: 90.04 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: 1.75
• LOG S: -3.55
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6