2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 597069
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1c(ccs1)C)CCCC)N
• Canonical SMILES: CCCCN(C(=O)CSc1[nH]nc(n1)N)Cc1sccc1C
• InChI: InChI=1S/C14H21N5OS2/c1-3-4-6-19(8-11-10(2)5-7-21-11)12(20)9-22-14-16-13(15)17-18-14/h5,7H,3-4,6,8-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: BZYRBJZBDCBXBM-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-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-butyl-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.448832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0349402
• LogD (pH = 7.4): 3.0349329
• Log P: 3.0349712
• 摩尔折射率: 94.0632 cm^3
• 极化性: 34.603718 Å^3
• 极化表面积: 87.9 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.26
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 8