1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methanesulfonylethyl)piperazine

• ChemBase编号: 401525
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CCS(=O)(=O)C)CC(C)C
• InChI: InChI=1S/C17H30N4O3S/c1-5-21-16(13-15(18-21)12-14(2)3)17(22)20-8-6-19(7-9-20)10-11-25(4,23)24/h13-14H,5-12H2,1-4H3
• InChIKey: GLCYQAMABUHSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methanesulfonylethyl)piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(2-methanesulfonylethyl)piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.020119011
• LogD (pH = 7.4): 0.0650126
• Log P: 0.066213265
• 摩尔折射率: 110.9448 cm^3
• 极化性: 38.76626 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.9
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7