1-(3-chloro-4-methoxyphenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 343638
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ncnn1C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C17H20ClN5O3/c1-22-15(20-10-21-22)5-6-19-17(25)11-7-16(24)23(9-11)12-3-4-14(26-2)13(18)8-12/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,19,25)
• InChIKey: NTJAPVALGXOPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.2488365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31967422
• LogD (pH = 7.4): 0.31977543
• Log P: 0.31977677
• 摩尔折射率: 107.7215 cm^3
• 极化性: 36.691364 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.21
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6