N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 777040
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CN1C(=O)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C14H22N4O2/c1-4-18-11(3)12(10(2)16-18)8-15-13(19)9-17-7-5-6-14(17)20/h4-9H2,1-3H3,(H,15,19)
• InChIKey: ZOLFSEXKTBGKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.179572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.623089
• LogD (pH = 7.4): -0.6211684
• Log P: -0.6211439
• 摩尔折射率: 87.9639 cm^3
• 极化性: 28.874147 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5