N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pyrazine-2-carboxamide

• ChemBase编号: 687641
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: N1(C(=O)CC(NC(=O)c2nccnc2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H17ClN4O2/c18-13-3-1-2-12(8-13)4-7-22-11-14(9-16(22)23)21-17(24)15-10-19-5-6-20-15/h1-3,5-6,8,10,14H,4,7,9,11H2,(H,21,24)
• InChIKey: WNYLBUFKVRPFPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.610719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85889405
• LogD (pH = 7.4): 0.8588941
• Log P: 0.85889435
• 摩尔折射率: 89.6205 cm^3
• 极化性: 34.412914 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5