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

• ChemBase编号: 571375
• 分子式: C13H13N5OS2
• 平均质量: 319.40522
• 单一同位素质量: 319.05615206
• SMILES: n1c(n[nH]c1SCC(=O)NCc1cc2c(scc2)cc1)N
• Canonical SMILES: O=C(CSc1[nH]nc(n1)N)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C13H13N5OS2/c14-12-16-13(18-17-12)21-7-11(19)15-6-8-1-2-10-9(5-8)3-4-20-10/h1-5H,6-7H2,(H,15,19)(H3,14,16,17,18)
• InChIKey: SUWYIWLQPZHSIE-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-benzothiophen-5-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-benzothiophen-5-ylmethyl)acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(1-benzothien-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.448834
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9370872
• LogD (pH = 7.4): 1.9370799
• Log P: 1.9371182
• 摩尔折射率: 86.7019 cm^3
• 极化性: 32.95477 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5