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

• ChemBase编号: 646929
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c([nH]nc1C)SCC(=O)NCCCCc1ccccc1
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NCCCCc1ccccc1
• InChI: InChI=1S/C15H20N4OS/c1-12-17-15(19-18-12)21-11-14(20)16-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: LHMCRJHZKMCUJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9585896
• LogD (pH = 7.4): 2.9102337
• Log P: 2.9592574
• 摩尔折射率: 87.2968 cm^3
• 极化性: 32.864532 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8