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

• ChemBase编号: 368938
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(n(ncc1Cl)CC)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CCn1ncc(c1C(=O)NCc1cccnc1N1CCN(CC1)C)Cl
• InChI: InChI=1S/C17H23ClN6O/c1-3-24-15(14(18)12-21-24)17(25)20-11-13-5-4-6-19-16(13)23-9-7-22(2)8-10-23/h4-6,12H,3,7-11H2,1-2H3,(H,20,25)
• InChIKey: JEENDHVMLACQIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.229269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5827586
• LogD (pH = 7.4): 1.103545
• Log P: 1.4126977
• 摩尔折射率: 111.6153 cm^3
• 极化性: 37.207066 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.2
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5