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

• ChemBase编号: 738122
• 分子式: C16H18N6OS2
• 平均质量: 374.48372
• 单一同位素质量: 374.09835123
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1c(ccs1)C)Cc1ncccc1)N
• Canonical SMILES: Nc1n[nH]c(n1)SCC(=O)N(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C16H18N6OS2/c1-11-5-7-24-13(11)9-22(8-12-4-2-3-6-18-12)14(23)10-25-16-19-15(17)20-21-16/h2-7H,8-10H2,1H3,(H3,17,19,20,21)
• InChIKey: ZTRNLHQDJHQYGB-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-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.448828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2816427
• LogD (pH = 7.4): 2.2990792
• Log P: 2.2993448
• 摩尔折射率: 102.1231 cm^3
• 极化性: 37.773376 Å^3
• 极化表面积: 100.79 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: 2
• Log P: 1.58
• LOG S: -1.98
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 7