5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(phenoxymethyl)-1-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 690772
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1(c(nc(n1)COc1ccccc1)CCc1c(ncs1)C)C(C)C
• Canonical SMILES: Cc1ncsc1CCc1nc(nn1C(C)C)COc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c1-13(2)22-18(10-9-16-14(3)19-12-24-16)20-17(21-22)11-23-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: BOSHTXJLHHJPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(phenoxymethyl)-1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-isopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(phenoxymethyl)-1,2,4-triazole
• 别名: 1-isopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7947438
• LogD (pH = 7.4): 3.796548
• Log P: 3.796571
• 摩尔折射率: 107.391 cm^3
• 极化性: 36.463367 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.27
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7