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

• ChemBase编号: 318681
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: n1c(n[nH]c1SCC(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC)N
• Canonical SMILES: CCN(C(=O)CSc1[nH]nc(n1)N)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C16H21N7OS/c1-3-23(14(24)9-25-16-20-15(17)21-22-16)7-6-13-18-11-5-4-10(2)8-12(11)19-13/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)(H3,17,20,21,22)
• InChIKey: OSLQXPFMSFNCDV-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-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.356818
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3113953
• LogD (pH = 7.4): 1.7412322
• Log P: 1.7514361
• 摩尔折射率: 100.9852 cm^3
• 极化性: 38.39033 Å^3
• 极化表面积: 116.58 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: 3
• Log P: 1.96
• LOG S: -3.5
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 7