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

• ChemBase编号: 858347
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c(nn(c1CCc1c(ncs1)C)Cc1ccc(cc1)CC)CC(=O)N
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1CCc1scnc1C)CC(=O)N
• InChI: InChI=1S/C19H23N5OS/c1-3-14-4-6-15(7-5-14)11-24-19(22-18(23-24)10-17(20)25)9-8-16-13(2)21-12-26-16/h4-7,12H,3,8-11H2,1-2H3,(H2,20,25)
• InChIKey: KQPGCXZYWZUNBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2326427
• LogD (pH = 7.4): 3.234561
• Log P: 3.2345855
• 摩尔折射率: 114.6826 cm^3
• 极化性: 38.76821 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 8