2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 453293
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1(c(nnc1)SCC(=O)NC1CC(=O)N(C1)CCc1ccccc1)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccccc1)CSc1nncn1C
• InChI: InChI=1S/C17H21N5O2S/c1-21-12-18-20-17(21)25-11-15(23)19-14-9-16(24)22(10-14)8-7-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,19,23)
• InChIKey: SQNVOVTWWSCJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.016293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2705082
• LogD (pH = 7.4): 0.27063066
• Log P: 0.2706322
• 摩尔折射率: 98.7774 cm^3
• 极化性: 37.140728 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.32
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7