2-[3-(4-chlorophenyl)-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 651414
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(nc(nn1CC(=O)O)c1ccc(cc1)Cl)C(N1C(=O)CCC1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1C(N1CCCC1=O)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN4O3/c1-10(20-8-2-3-13(20)22)16-18-15(19-21(16)9-14(23)24)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,23,24)
• InChIKey: NSJJOADUAHWHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(4-chlorophenyl)-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-(4-chlorophenyl)-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.848077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5795997
• LogD (pH = 7.4): -1.0338517
• Log P: 2.2363706
• 摩尔折射率: 109.9661 cm^3
• 极化性: 34.19342 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5