N,1-diethyl-5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 471869
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C1(C(=O)N(CCn2nccc2)CC)CN(C(=O)C1)CC
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)CC)CCn1cccn1
• InChI: InChI=1S/C14H22N4O2/c1-3-16(8-9-18-7-5-6-15-18)14(20)12-10-13(19)17(4-2)11-12/h5-7,12H,3-4,8-11H2,1-2H3
• InChIKey: MYNHIVMPWWLNOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39380765
• LogD (pH = 7.4): -0.39367658
• Log P: -0.3936749
• 摩尔折射率: 87.3457 cm^3
• 极化性: 29.10946 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6