N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 847496
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: N1(C(=O)CC(NC(=O)Cn2nccc2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cn1cccn1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c18-14-4-1-3-13(9-14)5-8-21-11-15(10-17(21)24)20-16(23)12-22-7-2-6-19-22/h1-4,6-7,9,15H,5,8,10-12H2,(H,20,23)
• InChIKey: NRRPUTCKSBIPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(pyrazol-1-yl)acetamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.320692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1565369
• LogD (pH = 7.4): 1.1566474
• Log P: 1.1566494
• 摩尔折射率: 102.0381 cm^3
• 极化性: 35.054813 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.34
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6