N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 773017
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C13H20N4O2/c1-4-17-8-10(6-12(17)18)13(19)14-7-11-5-9(2)15-16(11)3/h5,10H,4,6-8H2,1-3H3,(H,14,19)
• InChIKey: MYMZJSNFJXSZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.241451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0008832
• LogD (pH = 7.4): -1.0000461
• Log P: -1.0000354
• 摩尔折射率: 82.693 cm^3
• 极化性: 27.118376 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -1.09
• LOG S: -1.51
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4