2-{1-[(4-ethylphenyl)methyl]-5-[1-(ethylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 513492
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1(c(nc(n1)CC(=O)N)C(SCC)C)Cc1ccc(cc1)CC
• Canonical SMILES: CCSC(c1nc(nn1Cc1ccc(cc1)CC)CC(=O)N)C
• InChI: InChI=1S/C17H24N4OS/c1-4-13-6-8-14(9-7-13)11-21-17(12(3)23-5-2)19-16(20-21)10-15(18)22/h6-9,12H,4-5,10-11H2,1-3H3,(H2,18,22)
• InChIKey: RFMONINMYDUEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethylphenyl)methyl]-5-[1-(ethylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-ethylphenyl)methyl]-5-[1-(ethylsulfanyl)ethyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(4-ethylbenzyl)-5-[1-(ethylthio)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.909404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.390855
• LogD (pH = 7.4): 3.3908672
• Log P: 3.3908675
• 摩尔折射率: 107.3936 cm^3
• 极化性: 36.53045 Å^3
• 极化表面积: 73.8 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: 1
• Log P: 2.67
• LOG S: -3.9
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 8