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

• ChemBase编号: 715660
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)N1CCCC1=O)C
• InChI: InChI=1S/C17H28N4O/c1-4-21-14(3)16(13(2)18-21)12-19-9-5-7-15(11-19)20-10-6-8-17(20)22/h15H,4-12H2,1-3H3
• InChIKey: RXLCRTREDRRERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(1-ethyl-3,5-dimethyl-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): -1.5271896
• LogD (pH = 7.4): 0.24027929
• Log P: 0.96834844
• 摩尔折射率: 100.3907 cm^3
• 极化性: 33.9518 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: 1.13
• LOG S: -2.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4