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

• ChemBase编号: 570677
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1c(n[nH]c1SCC(=O)N(CCOc1c(ccc(c1)C)C)C)N
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)CSc1[nH]nc(n1)N)C)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-4-5-11(2)12(8-10)22-7-6-20(3)13(21)9-23-15-17-14(16)18-19-15/h4-5,8H,6-7,9H2,1-3H3,(H3,16,17,18,19)
• InChIKey: BGANTWDRXQWMAP-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-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.448839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2311578
• LogD (pH = 7.4): 2.2311504
• Log P: 2.2311888
• 摩尔折射率: 94.2805 cm^3
• 极化性: 34.704487 Å^3
• 极化表面积: 97.13 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: 3.0
• LOG S: -4.2
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 7