1-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 456475
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)N1CCCC1=O)Cl)C
• InChI: InChI=1S/C16H25ClN4O/c1-3-14-13(16(17)19(2)18-14)11-20-8-4-6-12(10-20)21-9-5-7-15(21)22/h12H,3-11H2,1-2H3
• InChIKey: ZIMYONGVAVTCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21418633
• LogD (pH = 7.4): 1.2407731
• Log P: 1.4315703
• 摩尔折射率: 99.9252 cm^3
• 极化性: 34.115498 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4