2-oxo-1-phenyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 714112
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C1(=O)N(CCC1C(=O)NCCc1nc(n[nH]1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-20(17-12-14-26(21(17)28)16-9-5-2-6-10-16)22-13-11-18-23-19(25-24-18)15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,22,27)(H,23,24,25)
• InChIKey: JZPKTUGNAIXRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-1-phenyl-N-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 2-oxo-1-phenyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.770785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5913403
• LogD (pH = 7.4): 2.573993
• Log P: 2.5915833
• 摩尔折射率: 116.8544 cm^3
• 极化性: 40.687157 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6