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

• ChemBase编号: 724256
• 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)c1ccc(N2C(=O)CCC2)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc(cc2)N2CCCC2=O)nnc1C
• InChI: InChI=1S/C18H23N5O2S/c1-3-22-13(2)20-21-18(22)26-12-10-19-17(25)14-6-8-15(9-7-14)23-11-4-5-16(23)24/h6-9H,3-5,10-12H2,1-2H3,(H,19,25)
• InChIKey: IODVHERLQIPHAL-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}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.852544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8550186
• LogD (pH = 7.4): 0.85546553
• Log P: 0.85547125
• 摩尔折射率: 104.6887 cm^3
• 极化性: 38.671688 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: 1.64
• LOG S: -3.32
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7