1-(dimethyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 859197
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1(c2nc(c(s2)C)C)c(nc(n1)C1CCOCC1)C1COCC1
• Canonical SMILES: Cc1sc(nc1C)n1nc(nc1C1CCOC1)C1CCOCC1
• InChI: InChI=1S/C16H22N4O2S/c1-10-11(2)23-16(17-10)20-15(13-5-8-22-9-13)18-14(19-20)12-3-6-21-7-4-12/h12-13H,3-9H2,1-2H3
• InChIKey: RVANQAINCSNLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(dimethyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(tetrahydrofuran-3-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5248332
• LogD (pH = 7.4): 2.525062
• Log P: 2.525065
• 摩尔折射率: 89.7348 cm^3
• 极化性: 33.567524 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3