3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 324940
• 分子式: C10H13N5O2S
• 平均质量: 267.30752
• 单一同位素质量: 267.07899568
• SMILES: c1(c(onc1C)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1c(C)noc1C)NCCSc1[nH]ncn1
• InChI: InChI=1S/C10H13N5O2S/c1-6-8(7(2)17-15-6)9(16)11-3-4-18-10-12-5-13-14-10/h5H,3-4H2,1-2H3,(H,11,16)(H,12,13,14)
• InChIKey: VSJJARHMPPBINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20997404
• LogD (pH = 7.4): -0.071772605
• Log P: 0.21520601
• 摩尔折射率: 70.6022 cm^3
• 极化性: 25.083464 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.27
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5