2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide

• ChemBase编号: 646476
• 分子式: C14H26N6OS
• 平均质量: 326.46084
• 单一同位素质量: 326.18888048
• SMILES: n1c(n[nH]c1SCC(=O)N(CCN1CCCCCC1)CC)N
• Canonical SMILES: CCN(C(=O)CSc1[nH]nc(n1)N)CCN1CCCCCC1
• InChI: InChI=1S/C14H26N6OS/c1-2-20(10-9-19-7-5-3-4-6-8-19)12(21)11-22-14-16-13(15)17-18-14/h2-11H2,1H3,(H3,15,16,17,18)
• InChIKey: WSSGBYSEFNRARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(2-azepan-1-ylethyl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 11.4494705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7343093
• LogD (pH = 7.4): -0.006604472
• Log P: 1.2306836
• 摩尔折射率: 93.1566 cm^3
• 极化性: 34.584778 Å^3
• 极化表面积: 91.14 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: 2
• Log P: 2.66
• LOG S: -3.85
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7