2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 761823
• 分子式: C13H19N5O2S2
• 平均质量: 341.45226
• 单一同位素质量: 341.09801687
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1cscc1)C(CO)CC)N
• Canonical SMILES: CCC(N(C(=O)CSc1[nH]nc(n1)N)Cc1cscc1)CO
• InChI: InChI=1S/C13H19N5O2S2/c1-2-10(6-19)18(5-9-3-4-21-7-9)11(20)8-22-13-15-12(14)16-17-13/h3-4,7,10,19H,2,5-6,8H2,1H3,(H3,14,15,16,17)
• InChIKey: ZJJOFEHTIYDNNO-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-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[1-(hydroxymethyl)propyl]-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.4487295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3141758
• LogD (pH = 7.4): 1.3141686
• Log P: 1.3142068
• 摩尔折射率: 90.5994 cm^3
• 极化性: 33.512306 Å^3
• 极化表面积: 108.13 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: 4
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 8