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

• ChemBase编号: 518744
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: n1c(n[nH]c1SCC(=O)NC(c1ncccc1C)C)N
• Canonical SMILES: O=C(NC(c1ncccc1C)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C12H16N6OS/c1-7-4-3-5-14-10(7)8(2)15-9(19)6-20-12-16-11(13)17-18-12/h3-5,8H,6H2,1-2H3,(H,15,19)(H3,13,16,17,18)
• InChIKey: YXROODLCAWYTHW-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-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[1-(3-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.429493
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9590697
• LogD (pH = 7.4): 1.0063977
• Log P: 1.0070784
• 摩尔折射率: 80.2178 cm^3
• 极化性: 29.532017 Å^3
• 极化表面积: 109.58 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: 4
• 质子供体: 3
• Log P: 0.12
• LOG S: -1.45
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5