2-[4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 691764
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-3-14-13(2)16(19-18-14)17(24)22-10-8-20(9-11-22)12-15(23)21-6-4-5-7-21/h3-12H2,1-2H3,(H,18,19)
• InChIKey: ZMCJNGSPBSTZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.702254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1808598
• LogD (pH = 7.4): 0.20406699
• Log P: 0.21206063
• 摩尔折射率: 94.0456 cm^3
• 极化性: 35.067463 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.05
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4