3-(2-methyl-1,3-thiazol-4-yl)-5-(oxolan-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 640008
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(c2nc(sc2)C)nn(c1C1COCC1)CCc1ccccc1
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)C1COCC1)CCc1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-13-19-16(12-24-13)17-20-18(15-8-10-23-11-15)22(21-17)9-7-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3
• InChIKey: DPVZLXAIBJZEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1,3-thiazol-4-yl)-5-(oxolan-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methyl-1,3-thiazol-4-yl)-5-(oxolan-3-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)-5-(tetrahydrofuran-3-yl)-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): 3.4458337
• LogD (pH = 7.4): 3.445883
• Log P: 3.4458838
• 摩尔折射率: 116.6277 cm^3
• 极化性: 36.45761 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.97
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5