3-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 586891
• 分子式: C12H16N6O2S2
• 平均质量: 340.42444
• 单一同位素质量: 340.07761578
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C12H16N6O2S2/c1-2-8-15-12(18-17-8)22-7-10(20)13-4-3-9(19)16-11-14-5-6-21-11/h5-6H,2-4,7H2,1H3,(H,13,20)(H,14,16,19)(H,15,17,18)
• InChIKey: LFURHOLAYDAHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-({[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 8.245074
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2439486
• LogD (pH = 7.4): 1.1884431
• Log P: 1.2447187
• 摩尔折射率: 87.0971 cm^3
• 极化性: 32.08047 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.76
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 8