1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 582758
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: n1(c(nnc1C)SCCN1C(=O)CC(C(=O)O)C1)CC
• Canonical SMILES: CCn1c(SCCN2CC(CC2=O)C(=O)O)nnc1C
• InChI: InChI=1S/C12H18N4O3S/c1-3-16-8(2)13-14-12(16)20-5-4-15-7-9(11(18)19)6-10(15)17/h9H,3-7H2,1-2H3,(H,18,19)
• InChIKey: HYGPSOGYJPCRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.592106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4742668
• LogD (pH = 7.4): -3.868383
• Log P: -0.7583946
• 摩尔折射率: 77.0219 cm^3
• 极化性: 28.70613 Å^3
• 极化表面积: 88.32 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: 0.25
• LOG S: -2.9
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6