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

• ChemBase编号: 707132
• 分子式: C14H15N7OS
• 平均质量: 329.3802
• 单一同位素质量: 329.10587914
• SMILES: n1c(n[nH]c1CNC(=O)CSc1n(cnn1)C)c1ccccc1
• Canonical SMILES: O=C(CSc1nncn1C)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H15N7OS/c1-21-9-16-20-14(21)23-8-12(22)15-7-11-17-13(19-18-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,22)(H,17,18,19)
• InChIKey: BLLGVAZJVZVGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.051201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8210056
• LogD (pH = 7.4): 0.7375219
• Log P: 0.8223222
• 摩尔折射率: 101.5212 cm^3
• 极化性: 33.647198 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.65
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6