1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 704486
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)C(=O)c1ccc[nH]1)Cl)C
• InChI: InChI=1S/C16H22ClN5O/c1-3-13-12(15(17)20(2)19-13)11-21-7-9-22(10-8-21)16(23)14-5-4-6-18-14/h4-6,18H,3,7-11H2,1-2H3
• InChIKey: OQYFOUWZSFWGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• 极化性: 34.57737 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.757144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0390025
• LogD (pH = 7.4): 1.4138778
• Log P: 1.4215376
• 摩尔折射率: 103.1565 cm^3

Provided by Chembridge

• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.87