2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

• ChemBase编号: 776314
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1c(n[nH]c1SCC(=O)N(CC#Cc1ccccc1)CCC)N
• Canonical SMILES: CCCN(C(=O)CSc1[nH]nc(n1)N)CC#Cc1ccccc1
• InChI: InChI=1S/C16H19N5OS/c1-2-10-21(11-6-9-13-7-4-3-5-8-13)14(22)12-23-16-18-15(17)19-20-16/h3-5,7-8H,2,10-12H2,1H3,(H3,17,18,19,20)
• InChIKey: DMPZIBGKMWDCLN-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-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 11.448825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6379128
• LogD (pH = 7.4): 2.6379056
• Log P: 2.6379437
• 摩尔折射率: 93.163 cm^3
• 极化性: 34.893673 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: 2.42
• LOG S: -3.67
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 8