2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 781936
• 分子式: C9H11N5O2S2
• 平均质量: 285.34594
• 单一同位素质量: 285.03541662
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)CSc1nc(cs1)C
• Canonical SMILES: O=C(NCc1n[nH]c(=O)[nH]1)CSc1scc(n1)C
• InChI: InChI=1S/C9H11N5O2S2/c1-5-3-17-9(11-5)18-4-7(15)10-2-6-12-8(16)14-13-6/h3H,2,4H2,1H3,(H,10,15)(H2,12,13,14,16)
• InChIKey: OCFYGIBCEQMZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.413757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1998002
• LogD (pH = 7.4): -0.23627914
• Log P: -0.19927062
• 摩尔折射率: 67.6477 cm^3
• 极化性: 25.889557 Å^3
• 极化表面积: 95.48 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: 4
• 质子供体: 3
• Log P: -0.2
• LOG S: -2.42
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5