N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 780922
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1(c(nnc1C)SCCNC(=O)C1C(=O)N(CC1)c1ccccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CCN(C2=O)c2ccccc2)nnc1C
• InChI: InChI=1S/C18H23N5O2S/c1-3-22-13(2)20-21-18(22)26-12-10-19-16(24)15-9-11-23(17(15)25)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H,19,24)
• InChIKey: DMSBSSKKGVDFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.123843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9321148
• LogD (pH = 7.4): 0.9325607
• Log P: 0.9325672
• 摩尔折射率: 103.7242 cm^3
• 极化性: 38.886036 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.02
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7