2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 846097
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CSc2n(cnn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CSc1nncn1C
• InChI: InChI=1S/C17H18N6O2S/c1-22-11-18-20-17(22)26-10-14(24)23-9-5-8-13(23)16-19-15(21-25-16)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3
• InChIKey: DHASLUXQOIAWMV-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]-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2-pyrrolidinyl)-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 18.62039
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7636375
• LogD (pH = 7.4): 1.7637599
• Log P: 1.7637614
• 摩尔折射率: 111.4588 cm^3
• 极化性: 37.643074 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5